2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline

C13H8F5NO — CID 172676543

IUPAC2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H8F5NO/c14-10-3-1-7(5-11(10)15)9-6-8(2-4-12(9)19)20-13(16,17)18/h1-6H,19H2
InChIKeyQLKNQZQPBSBHRD-UHFFFAOYSA-N
MW289.20 g/mol
LogP4.11
Rot. Bonds2

About 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline

2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline (PubChem CID 172676543) has the molecular formula C13H8F5NO and a molecular weight of 289.20 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline
PubChem CID172676543
Molecular FormulaC13H8F5NO
Molecular Weight289.20 g/mol
Exact Mass289.05
IUPAC Name2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H8F5NO/c14-10-3-1-7(5-11(10)15)9-6-8(2-4-12(9)19)20-13(16,17)18/h1-6H,19H2
InChIKeyQLKNQZQPBSBHRD-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 54.11
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

4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
CID 119006097
4-methoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 156613139
2-(2-fluoro-4-methylphenyl)-4-(trifluoromethoxy)aniline
CID 172676517
2-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethoxy)aniline
CID 172676520
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
2-(4-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 146015322
4-fluoro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 112694313
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 171251766
2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 155580349
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
1-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]ethanamine;hydrochloride
CID 168665296
2-(2-fluoro-5-methylphenyl)-5-(trifluoromethoxy)aniline
CID 172676635

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline (CID 172676543) is 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline is Nc1ccc(OC(F)(F)F)cc1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline?
The InChIKey is QLKNQZQPBSBHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO/c14-10-3-1-7(5-11(10)15)9-6-8(2-4-12(9)19)20-13(16,17)18/h1-6H,19H2.
What are the key properties of 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline?
2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline has a molecular weight of 289.20 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 172676543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).