2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline

C13H8ClF4NO — CID 172676629

IUPAC2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)ccc1-c1cccc(Cl)c1F
InChIInChI=1S/C13H8ClF4NO/c14-10-3-1-2-9(12(10)15)8-5-4-7(6-11(8)19)20-13(16,17)18/h1-6H,19H2
InChIKeyGHLIJXACLAFVFU-UHFFFAOYSA-N
MW305.66 g/mol
LogP4.63
Rot. Bonds2

About 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline

2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline (PubChem CID 172676629) has the molecular formula C13H8ClF4NO and a molecular weight of 305.66 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline
PubChem CID172676629
Molecular FormulaC13H8ClF4NO
Molecular Weight305.66 g/mol
Exact Mass305.02
IUPAC Name2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)ccc1-c1cccc(Cl)c1F
InChIInChI=1S/C13H8ClF4NO/c14-10-3-1-2-9(12(10)15)8-5-4-7(6-11(8)19)20-13(16,17)18/h1-6H,19H2
InChIKeyGHLIJXACLAFVFU-UHFFFAOYSA-N
XLogP4.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.66
LogP ≤ 54.63
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-(4-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 146015322
1,2-dichloro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]benzene
CID 118809524
2-(2-fluoro-5-methylphenyl)-5-(trifluoromethoxy)aniline
CID 172676635
2-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990949
2-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732
2-chloro-5-(trifluoromethoxy)benzenethiol
CID 170997751
3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
CID 118807866
2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989669
[2-chloro-6-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 134631491
5-phenylmethoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 172674848

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline (CID 172676629) is 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline is Nc1cc(OC(F)(F)F)ccc1-c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline?
The InChIKey is GHLIJXACLAFVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4NO/c14-10-3-1-2-9(12(10)15)8-5-4-7(6-11(8)19)20-13(16,17)18/h1-6H,19H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline?
2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline has a molecular weight of 305.66 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 172676629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).