2-[4-(trifluoromethyl)phenyl]pentanedinitrile

C12H9F3N2 — CID 70527971

IUPAC2-[4-(trifluoromethyl)phenyl]pentanedinitrile
SMILESN#CCCC(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2/c13-12(14,15)11-5-3-9(4-6-11)10(8-17)2-1-7-16/h3-6,10H,1-2H2
InChIKeyBVROZKIIXMSSJL-UHFFFAOYSA-N
MW238.21 g/mol
LogP3.62
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]pentanedinitrile

2-[4-(trifluoromethyl)phenyl]pentanedinitrile (PubChem CID 70527971) has the molecular formula C12H9F3N2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]pentanedinitrile.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]pentanedinitrile
PubChem CID70527971
Molecular FormulaC12H9F3N2
Molecular Weight238.21 g/mol
Exact Mass238.07
IUPAC Name2-[4-(trifluoromethyl)phenyl]pentanedinitrile
SMILESN#CCCC(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2/c13-12(14,15)11-5-3-9(4-6-11)10(8-17)2-1-7-16/h3-6,10H,1-2H2
InChIKeyBVROZKIIXMSSJL-UHFFFAOYSA-N
XLogP3.62
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane
CID 175935687
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085
2-(4-tert-butylphenyl)hexanenitrile
CID 164597888
2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 54893055
3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide
CID 175492020
(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 155351110

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]pentanedinitrile?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]pentanedinitrile (CID 70527971) is 2-[4-(trifluoromethyl)phenyl]pentanedinitrile.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]pentanedinitrile?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]pentanedinitrile is N#CCCC(C#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]pentanedinitrile?
The InChIKey is BVROZKIIXMSSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2/c13-12(14,15)11-5-3-9(4-6-11)10(8-17)2-1-7-16/h3-6,10H,1-2H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]pentanedinitrile?
2-[4-(trifluoromethyl)phenyl]pentanedinitrile has a molecular weight of 238.21 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]pentanedinitrile is sourced from PubChem (CID 70527971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).