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

C13H9F4NO — CID 119014295

IUPAC3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline
SMILESNc1cccc(F)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H9F4NO/c14-10-2-1-3-11(18)12(10)8-4-6-9(7-5-8)19-13(15,16)17/h1-7H,18H2
InChIKeyGRLHUBDWXOVNFO-UHFFFAOYSA-N
MW271.21 g/mol
LogP3.97
Rot. Bonds2

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

3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 119014295) has the molecular formula C13H9F4NO and a molecular weight of 271.21 g/mol. Its IUPAC name is 3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID119014295
Molecular FormulaC13H9F4NO
Molecular Weight271.21 g/mol
Exact Mass271.06
IUPAC Name3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline
SMILESNc1cccc(F)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H9F4NO/c14-10-2-1-3-11(18)12(10)8-4-6-9(7-5-8)19-13(15,16)17/h1-7H,18H2
InChIKeyGRLHUBDWXOVNFO-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

1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134620016
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
9-phenyl-10-[4-(trifluoromethoxy)phenyl]anthracene
CID 170391358
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 134627917
4-fluoro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 112694313
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
2-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline
CID 172676543
1,3-difluoro-2-[2-(trifluoromethoxy)phenyl]benzene
CID 22617307

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline (CID 119014295) is 3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline is Nc1cccc(F)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is GRLHUBDWXOVNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO/c14-10-2-1-3-11(18)12(10)8-4-6-9(7-5-8)19-13(15,16)17/h1-7H,18H2.
What are the key properties of 3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline?
3-fluoro-2-[4-(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 3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 119014295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).