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

C7H4ClF4NO — CID 130792876

IUPAC3-chloro-5-fluoro-2-(trifluoromethoxy)aniline
SMILESNc1cc(F)cc(Cl)c1OC(F)(F)F
InChIInChI=1S/C7H4ClF4NO/c8-4-1-3(9)2-5(13)6(4)14-7(10,11)12/h1-2H,13H2
InChIKeyDKRYZCXVNWTZEE-UHFFFAOYSA-N
MW229.56 g/mol
LogP2.96
Rot. Bonds1

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

3-chloro-5-fluoro-2-(trifluoromethoxy)aniline (PubChem CID 130792876) has the molecular formula C7H4ClF4NO and a molecular weight of 229.56 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-(trifluoromethoxy)aniline
PubChem CID130792876
Molecular FormulaC7H4ClF4NO
Molecular Weight229.56 g/mol
Exact Mass228.99
IUPAC Name3-chloro-5-fluoro-2-(trifluoromethoxy)aniline
SMILESNc1cc(F)cc(Cl)c1OC(F)(F)F
InChIInChI=1S/C7H4ClF4NO/c8-4-1-3(9)2-5(13)6(4)14-7(10,11)12/h1-2H,13H2
InChIKeyDKRYZCXVNWTZEE-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.56
LogP ≤ 52.96
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-amino-5-fluoro-2-(trifluoromethoxy)phenyl]methanol
CID 131261840
methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate
CID 134645550
4-chloro-6-fluoro-5-(trifluoromethoxy)pyridin-2-amine
CID 131190696
5-amino-3-chloro-2-(trifluoromethoxy)phenol
CID 130820581
4,6-dichloro-5-(trifluoromethoxy)pyridin-2-amine
CID 130093745
1,5-dichloro-2-(trifluoromethoxy)-3-(trifluoromethyl)benzene
CID 19102260
6-bromo-4-chloro-5-(trifluoromethoxy)pyridin-2-amine
CID 131029007
5-fluoro-2-iodo-3-(trifluoromethoxy)aniline
CID 130882933
1,3-dibromo-5-fluoro-2-(trifluoromethoxy)benzene
CID 118813366
2-amino-6-chloro-4-fluorophenol
CID 11275173
3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid
CID 134649916
[4,6-dichloro-5-(trifluoromethoxy)-2-pyridinyl]methanamine
CID 130093865

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-2-(trifluoromethoxy)aniline?
The IUPAC name of 3-chloro-5-fluoro-2-(trifluoromethoxy)aniline (CID 130792876) is 3-chloro-5-fluoro-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-5-fluoro-2-(trifluoromethoxy)aniline?
The canonical SMILES for 3-chloro-5-fluoro-2-(trifluoromethoxy)aniline is Nc1cc(F)cc(Cl)c1OC(F)(F)F.
What is the InChIKey of 3-chloro-5-fluoro-2-(trifluoromethoxy)aniline?
The InChIKey is DKRYZCXVNWTZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF4NO/c8-4-1-3(9)2-5(13)6(4)14-7(10,11)12/h1-2H,13H2.
What are the key properties of 3-chloro-5-fluoro-2-(trifluoromethoxy)aniline?
3-chloro-5-fluoro-2-(trifluoromethoxy)aniline has a molecular weight of 229.56 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 130792876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).