1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile

C66H89Cl2F4N — CID 161287222

IUPAC1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile
SMILESC.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.Cc1cc(C#N)cc(C(C)C)c1.Cc1cc(C(C)C)c(Cl)cc1Cl.Cc1cc(C(C)C)c(F)cc1F.Cc1cc(F)c(F)c(C(C)C)c1
InChIInChI=1S/2C12H18.C11H13N.C10H12Cl2.2C10H12F2.CH4/c2*1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)11-5-9(3)4-10(6-11)7-12;2*1-6(2)8-4-7(3)9(11)5-10(8)12;1-6(2)8-4-7(3)5-9(11)10(8)12;/h2*5-10H,1-4H3;4-6,8H,1-3H3;3*4-6H,1-3H3;1H4
InChIKeyVFWMHHJEPTYXAD-UHFFFAOYSA-N
MW1043.34 g/mol
LogP22.71
Rot. Bonds8

About 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile

1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile (PubChem CID 161287222) has the molecular formula C66H89Cl2F4N and a molecular weight of 1043.34 g/mol. Its IUPAC name is 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile
PubChem CID161287222
Molecular FormulaC66H89Cl2F4N
Molecular Weight1043.34 g/mol
Exact Mass1041.63
IUPAC Name1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile
SMILESC.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.Cc1cc(C#N)cc(C(C)C)c1.Cc1cc(C(C)C)c(Cl)cc1Cl.Cc1cc(C(C)C)c(F)cc1F.Cc1cc(F)c(F)c(C(C)C)c1
InChIInChI=1S/2C12H18.C11H13N.C10H12Cl2.2C10H12F2.CH4/c2*1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)11-5-9(3)4-10(6-11)7-12;2*1-6(2)8-4-7(3)9(11)5-10(8)12;1-6(2)8-4-7(3)5-9(11)10(8)12;/h2*5-10H,1-4H3;4-6,8H,1-3H3;3*4-6H,1-3H3;1H4
InChIKeyVFWMHHJEPTYXAD-UHFFFAOYSA-N
XLogP22.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.34
LogP ≤ 522.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile with MolForge

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Related Compounds

1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
1-(3-chloro-2-fluorophenyl)-1-(2,4-difluoro-5-methylphenyl)-N-methylmethanamine
CID 81266470
1-(2-chloro-4-fluoro-5-methylphenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
CID 81323089
1-(2,4-difluoro-5-methylphenyl)-1-(2,3-difluorophenyl)-N-methylmethanamine
CID 79725266
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)
CID 163434511
1-(2,4-difluoro-5-methylphenyl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81477315
1-(2-chloro-6-fluorophenyl)-1-(2,4-difluoro-5-methylphenyl)-N-methylmethanamine
CID 79724607
1-(2,3-dichlorophenyl)-1-(2,4-difluoro-5-methylphenyl)-N-methylmethanamine
CID 79724980
(2-chloro-4-fluoro-5-methylphenyl)-(2-fluorophenyl)methanol
CID 81045704
(2-chloro-4-fluoro-5-methylphenyl)-(2,3-difluorophenyl)methanamine
CID 81044973
1-(2-chloro-4,5-dimethylphenyl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 115483965

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile?
The IUPAC name of 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile (CID 161287222) is 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile.
What is the SMILES notation for 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile?
The canonical SMILES for 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile is C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.Cc1cc(C#N)cc(C(C)C)c1.Cc1cc(C(C)C)c(Cl)cc1Cl.Cc1cc(C(C)C)c(F)cc1F.Cc1cc(F)c(F)c(C(C)C)c1.
What is the InChIKey of 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile?
The InChIKey is VFWMHHJEPTYXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18.C11H13N.C10H12Cl2.2C10H12F2.CH4/c2*1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)11-5-9(3)4-10(6-11)7-12;2*1-6(2)8-4-7(3)9(11)5-10(8)12;1-6(2)8-4-7(3)5-9(11)10(8)12;/h2*5-10H,1-4H3;4-6,8H,1-3H3;3*4-6H,1-3H3;1H4.
What are the key properties of 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile?
1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile has a molecular weight of 1043.34 g/mol, XLogP of 22.71, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-methyl-4-propan-2-ylbenzene;1,2-difluoro-5-methyl-3-propan-2-ylbenzene;1,5-difluoro-2-methyl-4-propan-2-ylbenzene;bis(1,2-di(propan-2-yl)benzene);methane;3-methyl-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 161287222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).