2-heptan-2-yl-5-(trifluoromethyl)benzonitrile

C15H18F3N — CID 175989174

IUPAC2-heptan-2-yl-5-(trifluoromethyl)benzonitrile
SMILESCCCCCC(C)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C15H18F3N/c1-3-4-5-6-11(2)14-8-7-13(15(16,17)18)9-12(14)10-19/h7-9,11H,3-6H2,1-2H3
InChIKeyUTGWEWVVTGUYLE-UHFFFAOYSA-N
MW269.31 g/mol
LogP5.26
Rot. Bonds5

About 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile

2-heptan-2-yl-5-(trifluoromethyl)benzonitrile (PubChem CID 175989174) has the molecular formula C15H18F3N and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-heptan-2-yl-5-(trifluoromethyl)benzonitrile
PubChem CID175989174
Molecular FormulaC15H18F3N
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name2-heptan-2-yl-5-(trifluoromethyl)benzonitrile
SMILESCCCCCC(C)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C15H18F3N/c1-3-4-5-6-11(2)14-8-7-13(15(16,17)18)9-12(14)10-19/h7-9,11H,3-6H2,1-2H3
InChIKeyUTGWEWVVTGUYLE-UHFFFAOYSA-N
XLogP5.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.31
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 174732520
2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 63512311
1-heptan-2-yl-4-(trifluoromethyl)benzene
CID 167049973
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 66515112
[2,5-bis(trifluoromethyl)phenyl]-[2-hexan-2-yl-5-(trifluoromethyl)phenyl]phosphane
CID 130460276
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776
5-bromo-2-pentan-2-ylbenzonitrile
CID 126694842
2-methyl-3-octan-2-ylbenzonitrile
CID 150838959
5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile
CID 158090877
2-hexan-2-yl-4-methylbenzonitrile
CID 166735818

Frequently Asked Questions

What is the IUPAC name of 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile (CID 175989174) is 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile is CCCCCC(C)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile?
The InChIKey is UTGWEWVVTGUYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N/c1-3-4-5-6-11(2)14-8-7-13(15(16,17)18)9-12(14)10-19/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile?
2-heptan-2-yl-5-(trifluoromethyl)benzonitrile has a molecular weight of 269.31 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-2-yl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 175989174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).