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

C14H9F6NO — CID 134624116

IUPAC3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline
SMILESNc1cccc(-c2cccc(OC(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C14H9F6NO/c15-13(16,17)12-10(5-2-6-11(12)21)8-3-1-4-9(7-8)22-14(18,19)20/h1-7H,21H2
InChIKeyLACAVAXPJXSFRL-UHFFFAOYSA-N
MW321.22 g/mol
LogP4.85
Rot. Bonds2

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

3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline (PubChem CID 134624116) has the molecular formula C14H9F6NO and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline
PubChem CID134624116
Molecular FormulaC14H9F6NO
Molecular Weight321.22 g/mol
Exact Mass321.06
IUPAC Name3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline
SMILESNc1cccc(-c2cccc(OC(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C14H9F6NO/c15-13(16,17)12-10(5-2-6-11(12)21)8-3-1-4-9(7-8)22-14(18,19)20/h1-7H,21H2
InChIKeyLACAVAXPJXSFRL-UHFFFAOYSA-N
XLogP4.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 54.85
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-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
2-methyl-3-[3-(trifluoromethoxy)phenyl]aniline
CID 107626546
3-[3-amino-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 18793545
4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline
CID 23628482
4-methoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 156613139
1,2-difluoro-3-[3-(trifluoromethoxy)phenyl]benzene
CID 22355337
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
2,5-bis[3-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 118828810
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
3-methyl-4-[3-(trifluoromethoxy)phenyl]thiophene
CID 145460723

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline (CID 134624116) is 3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline is Nc1cccc(-c2cccc(OC(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline?
The InChIKey is LACAVAXPJXSFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO/c15-13(16,17)12-10(5-2-6-11(12)21)8-3-1-4-9(7-8)22-14(18,19)20/h1-7H,21H2.
What are the key properties of 3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline?
3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline has a molecular weight of 321.22 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 134624116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).