3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid

C8H5ClF3NO3 — CID 134649916

IUPAC3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid
SMILESNc1cc(Cl)cc(C(=O)O)c1OC(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c9-3-1-4(7(14)15)6(5(13)2-3)16-8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyWGUHGJBUGNCKEA-UHFFFAOYSA-N
MW255.58 g/mol
LogP2.52
Rot. Bonds2

About 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid

3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid (PubChem CID 134649916) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid
PubChem CID134649916
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid
SMILESNc1cc(Cl)cc(C(=O)O)c1OC(F)(F)F
InChIInChI=1S/C8H5ClF3NO3/c9-3-1-4(7(14)15)6(5(13)2-3)16-8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyWGUHGJBUGNCKEA-UHFFFAOYSA-N
XLogP2.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-amino-6-chloro-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118811812
4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid
CID 118834468
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
CID 118829327
3,5-dichloro-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552928
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate
CID 134645550
5-chloro-2-[difluoro(phosphanyl)methoxy]benzoic acid
CID 167055994
4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
CID 86682805
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 118826861
5-chloro-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 103694050
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid (CID 134649916) is 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid is Nc1cc(Cl)cc(C(=O)O)c1OC(F)(F)F.
What is the InChIKey of 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid?
The InChIKey is WGUHGJBUGNCKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c9-3-1-4(7(14)15)6(5(13)2-3)16-8(10,11)12/h1-2H,13H2,(H,14,15).
What are the key properties of 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid?
3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid has a molecular weight of 255.58 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 134649916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).