2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane

C121H153ClF18N2 — CID 162016959

IUPAC2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane
SMILESC.C.CC(C)c1ccc(F)c(C(F)(F)F)c1F.CC(C)c1ccc(F)c(Cl)c1.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1ccc(C)c(C(C)C)c1.Cc1nccc(C(C)C)c1F.[C-]#[N+]c1cccc(C(C)C)c1F
InChIInChI=1S/C11H16.C10H9F5.3C10H12F2.C10H10FN.4C10H13F.C9H10ClF.C9H12FN.2CH4/c1-8(2)11-7-9(3)5-6-10(11)4;1-5(2)6-3-4-7(11)8(9(6)12)10(13,14)15;3*1-6(2)8-4-5-9(11)7(3)10(8)12;1-7(2)8-5-4-6-9(12-3)10(8)11;4*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)7-3-4-9(11)8(10)5-7;1-6(2)8-4-5-11-7(3)9(8)10;;/h5-8H,1-4H3;3-5H,1-2H3;3*4-6H,1-3H3;4-7H,1-2H3;4*4-7H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;2*1H4
InChIKeyYUFSNLVQCNYRAR-UHFFFAOYSA-N
MW2012.99 g/mol
LogP41.78
Rot. Bonds12

About 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane

2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane (PubChem CID 162016959) has the molecular formula C121H153ClF18N2 and a molecular weight of 2012.99 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane
PubChem CID162016959
Molecular FormulaC121H153ClF18N2
Molecular Weight2012.99 g/mol
Exact Mass2011.14
IUPAC Name2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane
SMILESC.C.CC(C)c1ccc(F)c(C(F)(F)F)c1F.CC(C)c1ccc(F)c(Cl)c1.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1ccc(C)c(C(C)C)c1.Cc1nccc(C(C)C)c1F.[C-]#[N+]c1cccc(C(C)C)c1F
InChIInChI=1S/C11H16.C10H9F5.3C10H12F2.C10H10FN.4C10H13F.C9H10ClF.C9H12FN.2CH4/c1-8(2)11-7-9(3)5-6-10(11)4;1-5(2)6-3-4-7(11)8(9(6)12)10(13,14)15;3*1-6(2)8-4-5-9(11)7(3)10(8)12;1-7(2)8-5-4-6-9(12-3)10(8)11;4*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)7-3-4-9(11)8(10)5-7;1-6(2)8-4-5-11-7(3)9(8)10;;/h5-8H,1-4H3;3-5H,1-2H3;3*4-6H,1-3H3;4-7H,1-2H3;4*4-7H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;2*1H4
InChIKeyYUFSNLVQCNYRAR-UHFFFAOYSA-N
XLogP41.78
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002012.99
LogP ≤ 541.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane with MolForge

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Related Compounds

N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline
CID 164673569
4,4'-(4''-(tert-Butyl)-4-chloro-6'-phenyl-5'-(4-(trifluoromethyl)phenyl)-[1,1':2',1''-terphenyl]-3',4'-diyl)dipyridine
CID 86341907
2-(4,4'-Di-tert-butyl-2'-(5-chloro-3-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908890
2-(4'-(Tert-butyl)-4-chloro-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908905
2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine
CID 19094897
N-(3,4-difluorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352399
N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352405
2-(3-Chloro-4-fluorophenyl)-5-(4-prop-1-enylcyclohexyl)pyridine
CID 54536017
1-(5-chloropyridin-2-yl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58919984
N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920253
1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine
CID 58920696
1-(5-chloropyridin-2-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920865

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane?
The IUPAC name of 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane (CID 162016959) is 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane.
What is the SMILES notation for 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane?
The canonical SMILES for 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane is C.C.CC(C)c1ccc(F)c(C(F)(F)F)c1F.CC(C)c1ccc(F)c(Cl)c1.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1ccc(C)c(C(C)C)c1.Cc1nccc(C(C)C)c1F.[C-]#[N+]c1cccc(C(C)C)c1F.
What is the InChIKey of 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane?
The InChIKey is YUFSNLVQCNYRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C10H9F5.3C10H12F2.C10H10FN.4C10H13F.C9H10ClF.C9H12FN.2CH4/c1-8(2)11-7-9(3)5-6-10(11)4;1-5(2)6-3-4-7(11)8(9(6)12)10(13,14)15;3*1-6(2)8-4-5-9(11)7(3)10(8)12;1-7(2)8-5-4-6-9(12-3)10(8)11;4*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)7-3-4-9(11)8(10)5-7;1-6(2)8-4-5-11-7(3)9(8)10;;/h5-8H,1-4H3;3-5H,1-2H3;3*4-6H,1-3H3;4-7H,1-2H3;4*4-7H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;2*1H4.
What are the key properties of 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane?
2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane has a molecular weight of 2012.99 g/mol, XLogP of 41.78, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-propan-2-ylbenzene;tris(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,3-difluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-isocyano-3-propan-2-ylbenzene;tetrakis(1-fluoro-2-methyl-4-propan-2-ylbenzene);3-fluoro-2-methyl-4-propan-2-ylpyridine;methane is sourced from PubChem (CID 162016959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).