(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile

C13H15F3N2 — CID 66968951

IUPAC(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile
SMILESCC(C)[C@@H](CC#N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2/c1-9(2)12(7-8-17)18-11-5-3-10(4-6-11)13(14,15)16/h3-6,9,12,18H,7H2,1-2H3/t12-/m1/s1
InChIKeySZWZBLCEONBEMI-GFCCVEGCSA-N
MW256.27 g/mol
LogP4.06
Rot. Bonds4

About (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile

(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile (PubChem CID 66968951) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile.

Molecular Properties

Compound Name(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile
PubChem CID66968951
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile
SMILESCC(C)[C@@H](CC#N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2/c1-9(2)12(7-8-17)18-11-5-3-10(4-6-11)13(14,15)16/h3-6,9,12,18H,7H2,1-2H3/t12-/m1/s1
InChIKeySZWZBLCEONBEMI-GFCCVEGCSA-N
XLogP4.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 23160674
4-(trifluoromethyl)-N-(2,5,5-trimethylhexan-3-yl)aniline
CID 59205123
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline
CID 66969217
(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide
CID 58834443
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131
N-(2,3-dimethylbutyl)-4-(trifluoromethyl)aniline
CID 64597564
N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide
CID 58834495
(2S)-2-phenyl-2-[4-(trifluoromethyl)anilino]acetonitrile
CID 6925354
N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline
CID 65030358

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile?
The IUPAC name of (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile (CID 66968951) is (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile.
What is the SMILES notation for (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile?
The canonical SMILES for (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile is CC(C)[C@@H](CC#N)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile?
The InChIKey is SZWZBLCEONBEMI-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-9(2)12(7-8-17)18-11-5-3-10(4-6-11)13(14,15)16/h3-6,9,12,18H,7H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile?
(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile has a molecular weight of 256.27 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile is sourced from PubChem (CID 66968951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).