3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile

C14H9F3N2 — CID 134630743

IUPAC3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(N)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2/c15-14(16,17)11-5-1-3-9(7-11)13-10(8-18)4-2-6-12(13)19/h1-7H,19H2
InChIKeyCLHGIIUUHVGIHZ-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.83
Rot. Bonds1

About 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile

3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134630743) has the molecular formula C14H9F3N2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134630743
Molecular FormulaC14H9F3N2
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(N)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2/c15-14(16,17)11-5-1-3-9(7-11)13-10(8-18)4-2-6-12(13)19/h1-7H,19H2
InChIKeyCLHGIIUUHVGIHZ-UHFFFAOYSA-N
XLogP3.83
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 131743309
2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 142501874
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
5-amino-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309905
1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene
CID 134617383
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
2-[2-amino-3-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetonitrile
CID 134618427
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 154040956
3-methyl-2-(3-methylphenyl)benzonitrile
CID 172915333
6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
CID 12535593

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile (CID 134630743) is 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(N)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is CLHGIIUUHVGIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2/c15-14(16,17)11-5-1-3-9(7-11)13-10(8-18)4-2-6-12(13)19/h1-7H,19H2.
What are the key properties of 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile?
3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 262.23 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134630743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).