3-[[2-(trifluoromethyl)phenyl]methyl]aniline

C14H12F3N — CID 69380525

IUPAC3-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESNc1cccc(Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H12F3N/c15-14(16,17)13-7-2-1-5-11(13)8-10-4-3-6-12(18)9-10/h1-7,9H,8,18H2
InChIKeyFSMOVXJICJHTRQ-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.88
Rot. Bonds2

About 3-[[2-(trifluoromethyl)phenyl]methyl]aniline

3-[[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 69380525) has the molecular formula C14H12F3N and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID69380525
Molecular FormulaC14H12F3N
Molecular Weight251.25 g/mol
Exact Mass251.09
IUPAC Name3-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESNc1cccc(Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H12F3N/c15-14(16,17)13-7-2-1-5-11(13)8-10-4-3-6-12(18)9-10/h1-7,9H,8,18H2
InChIKeyFSMOVXJICJHTRQ-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylphenyl)methyl]aniline
CID 116925822
3-(2,2,2-trifluoroethyl)aniline
CID 54595012
2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
CID 22613120
1-methyl-3-(trifluoromethyl)-5-[[2-(trifluoromethyl)phenyl]methyl]benzene
CID 162581958
3-[(2,5-difluorophenyl)methyl]aniline
CID 116925761
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
1-methoxy-4-[[2-(trifluoromethyl)phenyl]methyl]benzene
CID 71499549
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 86277095
3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43305087
5-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 68763516
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methyl]aniline (CID 69380525) is 3-[[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenyl]methyl]aniline is Nc1cccc(Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is FSMOVXJICJHTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N/c15-14(16,17)13-7-2-1-5-11(13)8-10-4-3-6-12(18)9-10/h1-7,9H,8,18H2.
What are the key properties of 3-[[2-(trifluoromethyl)phenyl]methyl]aniline?
3-[[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 251.25 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 69380525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).