4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile

C16H13F3N2 — CID 43763822

IUPAC4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile
SMILESN#Cc1ccc(NC(CC(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C16H13F3N2/c17-16(18,19)10-15(13-4-2-1-3-5-13)21-14-8-6-12(11-20)7-9-14/h1-9,15,21H,10H2
InChIKeyVQOKPEGFOOZSOR-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.66
Rot. Bonds4

About 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile

4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile (PubChem CID 43763822) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile
PubChem CID43763822
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile
SMILESN#Cc1ccc(NC(CC(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C16H13F3N2/c17-16(18,19)10-15(13-4-2-1-3-5-13)21-14-8-6-12(11-20)7-9-14/h1-9,15,21H,10H2
InChIKeyVQOKPEGFOOZSOR-UHFFFAOYSA-N
XLogP4.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
CID 43765835
3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
CID 43755559
4-[[(4-hydroxyphenyl)-phenylmethyl]amino]benzonitrile
CID 43826622
4-[(2-methyl-1-phenylpropyl)amino]benzonitrile
CID 43433051
3,3,3-trifluoro-1-phenyl-N-(1-phenylethyl)propan-1-amine
CID 43755979
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
2,6-dichloro-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
CID 65467800
N-ethyl-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 43489138
4-(1-amino-3,3,3-trifluoropropyl)benzonitrile
CID 122174182
4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
CID 124518543
3,3,3-trifluoro-1-phenyl-N-prop-2-ynylpropan-1-amine
CID 43755356
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile?
The IUPAC name of 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile (CID 43763822) is 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile?
The canonical SMILES for 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile is N#Cc1ccc(NC(CC(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile?
The InChIKey is VQOKPEGFOOZSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c17-16(18,19)10-15(13-4-2-1-3-5-13)21-14-8-6-12(11-20)7-9-14/h1-9,15,21H,10H2.
What are the key properties of 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile?
4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile has a molecular weight of 290.29 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,3-trifluoro-1-phenylpropyl)amino]benzonitrile is sourced from PubChem (CID 43763822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).