4-pentan-2-yl-3-(trifluoromethyl)benzonitrile

C13H14F3N — CID 146382779

IUPAC4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
SMILESCCCC(C)c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N/c1-3-4-9(2)11-6-5-10(8-17)7-12(11)13(14,15)16/h5-7,9H,3-4H2,1-2H3
InChIKeyCJKDXKASRVUVMH-UHFFFAOYSA-N
MW241.26 g/mol
LogP4.48
Rot. Bonds3

About 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile

4-pentan-2-yl-3-(trifluoromethyl)benzonitrile (PubChem CID 146382779) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
PubChem CID146382779
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
SMILESCCCC(C)c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N/c1-3-4-9(2)11-6-5-10(8-17)7-12(11)13(14,15)16/h5-7,9H,3-4H2,1-2H3
InChIKeyCJKDXKASRVUVMH-UHFFFAOYSA-N
XLogP4.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
CID 43687065
4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile
CID 171882163
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 174732520
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79192157
butane;3-pentan-2-ylbenzonitrile
CID 142253626
2-heptan-2-yl-5-(trifluoromethyl)benzonitrile
CID 175989174
5-bromo-2-pentan-2-ylbenzonitrile
CID 126694842
4-(3-azido-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzonitrile
CID 170826927

Frequently Asked Questions

What is the IUPAC name of 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile (CID 146382779) is 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile is CCCC(C)c1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile?
The InChIKey is CJKDXKASRVUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c1-3-4-9(2)11-6-5-10(8-17)7-12(11)13(14,15)16/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile?
4-pentan-2-yl-3-(trifluoromethyl)benzonitrile has a molecular weight of 241.26 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-2-yl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146382779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).