4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile

C20H21F4N — CID 144768736

IUPAC4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1cccc(C#N)c1
InChIInChI=1S/C10H10F4.C10H11N/c1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-8(2)10-5-3-4-9(6-10)7-11/h3-6H,1-2H3;3-6,8H,1-2H3
InChIKeyFTVCCCUUPIPPRO-UHFFFAOYSA-N
MW351.39 g/mol
LogP6.65
Rot. Bonds2

About 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile

4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile (PubChem CID 144768736) has the molecular formula C20H21F4N and a molecular weight of 351.39 g/mol. Its IUPAC name is 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile
PubChem CID144768736
Molecular FormulaC20H21F4N
Molecular Weight351.39 g/mol
Exact Mass351.16
IUPAC Name4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1cccc(C#N)c1
InChIInChI=1S/C10H10F4.C10H11N/c1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-8(2)10-5-3-4-9(6-10)7-11/h3-6H,1-2H3;3-6,8H,1-2H3
InChIKeyFTVCCCUUPIPPRO-UHFFFAOYSA-N
XLogP6.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.39
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane
CID 178004660
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 79021753
ethane;3-fluorobenzonitrile
CID 143604554
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
(1R)-2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanol
CID 129381916
1-(difluoromethyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 46311777
3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile
CID 82141934
2-propan-2-yl-4-(3-propan-2-ylphenyl)-1-(trifluoromethyl)benzene
CID 155328294
4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
CID 146382779
3-fluorobenzonitrile;hydrochloride
CID 140590350
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile?
The IUPAC name of 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile (CID 144768736) is 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile?
The canonical SMILES for 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile is CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1cccc(C#N)c1.
What is the InChIKey of 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile?
The InChIKey is FTVCCCUUPIPPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4.C10H11N/c1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-8(2)10-5-3-4-9(6-10)7-11/h3-6H,1-2H3;3-6,8H,1-2H3.
What are the key properties of 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile?
4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile has a molecular weight of 351.39 g/mol, XLogP of 6.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile is sourced from PubChem (CID 144768736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).