4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline

C13H9F4NO — CID 112694311

IUPAC4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline
SMILESNc1ccc(F)c(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C13H9F4NO/c14-11-6-5-8(18)7-10(11)9-3-1-2-4-12(9)19-13(15,16)17/h1-7H,18H2
InChIKeyVPDXWBUSEZJFGW-UHFFFAOYSA-N
MW271.21 g/mol
LogP3.97
Rot. Bonds2

About 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline

4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline (PubChem CID 112694311) has the molecular formula C13H9F4NO and a molecular weight of 271.21 g/mol. Its IUPAC name is 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline
PubChem CID112694311
Molecular FormulaC13H9F4NO
Molecular Weight271.21 g/mol
Exact Mass271.06
IUPAC Name4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline
SMILESNc1ccc(F)c(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C13H9F4NO/c14-11-6-5-8(18)7-10(11)9-3-1-2-4-12(9)19-13(15,16)17/h1-7H,18H2
InChIKeyVPDXWBUSEZJFGW-UHFFFAOYSA-N
XLogP3.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 53.97
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

3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]aniline
CID 89422799
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
4-[2-(trifluoromethoxy)phenyl]aniline
CID 16768545
4-fluoro-3-[2-(trifluoromethyl)phenyl]aniline
CID 112694389
4-[5-[4-amino-2-(trifluoromethoxy)phenyl]naphthalen-1-yl]-3-(trifluoromethoxy)aniline
CID 146374167
4-[4-amino-2-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)aniline;hydrochloride
CID 176908298
4-fluoro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 112694313
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
(E)-3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134631122
3-(2,5-difluorophenyl)-4-fluoroaniline
CID 104781179
1,3-difluoro-2-[2-(trifluoromethoxy)phenyl]benzene
CID 22617307
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline (CID 112694311) is 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline is Nc1ccc(F)c(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline?
The InChIKey is VPDXWBUSEZJFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO/c14-11-6-5-8(18)7-10(11)9-3-1-2-4-12(9)19-13(15,16)17/h1-7H,18H2.
What are the key properties of 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline?
4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline has a molecular weight of 271.21 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 112694311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).