4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile

C14H17F3N2 — CID 115749443

IUPAC4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile
SMILESCC(C)(CCC#N)CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2/c1-13(2,8-3-9-18)10-19-12-6-4-11(5-7-12)14(15,16)17/h4-7,19H,3,8,10H2,1-2H3
InChIKeyDNLKUJCUAHVLRN-UHFFFAOYSA-N
MW270.30 g/mol
LogP4.45
Rot. Bonds5

About 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile

4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile (PubChem CID 115749443) has the molecular formula C14H17F3N2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile
PubChem CID115749443
Molecular FormulaC14H17F3N2
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile
SMILESCC(C)(CCC#N)CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2/c1-13(2,8-3-9-18)10-19-12-6-4-11(5-7-12)14(15,16)17/h4-7,19H,3,8,10H2,1-2H3
InChIKeyDNLKUJCUAHVLRN-UHFFFAOYSA-N
XLogP4.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide
CID 115743549
methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 115743193
4,4-dimethyl-5-[4-(tetrazol-1-yl)anilino]pentanenitrile
CID 115743436
2,2-dimethyl-4-[4-(trifluoromethyl)anilino]butanenitrile
CID 65247134
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 103818452
4,4-dimethyl-5-(3-methylanilino)pentanenitrile
CID 115671109
2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide
CID 115743112
4-methoxy-2-methyl-1-[4-(trifluoromethyl)anilino]butan-2-ol
CID 106254298
methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate
CID 115884782
(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile
CID 66968951
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylbenzamide
CID 115743562

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile (CID 115749443) is 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile is CC(C)(CCC#N)CNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile?
The InChIKey is DNLKUJCUAHVLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2/c1-13(2,8-3-9-18)10-19-12-6-4-11(5-7-12)14(15,16)17/h4-7,19H,3,8,10H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile?
4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile has a molecular weight of 270.30 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile is sourced from PubChem (CID 115749443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).