cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine

C80H99F12N5 — CID 158614159

IUPACcumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1ccccn1.CC(C)c1ccncc1.CC(C)c1ncccc1C(F)(F)F.Cc1cc(C(F)(F)F)cc(C(C)C)n1
InChIInChI=1S/C10H12F3N.2C9H10F3N.3C9H11F.C9H12.2C8H11N/c1-6(2)9-5-8(10(11,12)13)4-7(3)14-9;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)8-7(9(10,11)12)4-3-5-13-8;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-9-8/h4-6H,1-3H3;2*3-6H,1-2H3;3*3-7H,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3
InChIKeyHXEORGQJPCSQKN-UHFFFAOYSA-N
MW1358.68 g/mol
LogP26.05
Rot. Bonds9

About cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine

cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine (PubChem CID 158614159) has the molecular formula C80H99F12N5 and a molecular weight of 1358.68 g/mol. Its IUPAC name is cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Namecumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine
PubChem CID158614159
Molecular FormulaC80H99F12N5
Molecular Weight1358.68 g/mol
Exact Mass1357.77
IUPAC Namecumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1ccccn1.CC(C)c1ccncc1.CC(C)c1ncccc1C(F)(F)F.Cc1cc(C(F)(F)F)cc(C(C)C)n1
InChIInChI=1S/C10H12F3N.2C9H10F3N.3C9H11F.C9H12.2C8H11N/c1-6(2)9-5-8(10(11,12)13)4-7(3)14-9;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)8-7(9(10,11)12)4-3-5-13-8;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-9-8/h4-6H,1-3H3;2*3-6H,1-2H3;3*3-7H,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3
InChIKeyHXEORGQJPCSQKN-UHFFFAOYSA-N
XLogP26.05
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.68
LogP ≤ 526.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
Nemertelline
CID 3042423
1-[[3,5-Bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-[1-[[3-[[4-[4-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]pyridin-1-ium-1-yl]methyl]-5-[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium heptadecahexafluorophosphate
CID 46889633
1-[3,5-Bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium hexacosahexafluorophosphate
CID 46889635
Pyridoclax
CID 92042827
1,4-Di((2,2':6',2''-terpyridin)-4'-yl)benzene
CID 5103711
1,2-Bis(4'-methyl-2,2'-bipyridin-4-yl)ethane
CID 15771932
Tris(2-phenylpyridine)iridium
CID 45358635
2,4,6-Tri(pyridin-4-yl)pyridine
CID 46317148

Frequently Asked Questions

What is the IUPAC name of cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine?
The IUPAC name of cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine (CID 158614159) is cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine?
The canonical SMILES for cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine is CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1ccccn1.CC(C)c1ccncc1.CC(C)c1ncccc1C(F)(F)F.Cc1cc(C(F)(F)F)cc(C(C)C)n1.
What is the InChIKey of cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine?
The InChIKey is HXEORGQJPCSQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N.2C9H10F3N.3C9H11F.C9H12.2C8H11N/c1-6(2)9-5-8(10(11,12)13)4-7(3)14-9;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)8-7(9(10,11)12)4-3-5-13-8;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-9-8/h4-6H,1-3H3;2*3-6H,1-2H3;3*3-7H,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3.
What are the key properties of cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine?
cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine has a molecular weight of 1358.68 g/mol, XLogP of 26.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158614159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).