2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid

C8H4ClF3INO2 — CID 156507428

IUPAC2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid
SMILESNc1c(C(=O)O)cc(C(F)(F)F)c(Cl)c1I
InChIInChI=1S/C8H4ClF3INO2/c9-4-3(8(10,11)12)1-2(7(15)16)6(14)5(4)13/h1H,14H2,(H,15,16)
InChIKeyFWSQHHSZFORDJY-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.24
Rot. Bonds1

About 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid

2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid (PubChem CID 156507428) has the molecular formula C8H4ClF3INO2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid
PubChem CID156507428
Molecular FormulaC8H4ClF3INO2
Molecular Weight365.48 g/mol
Exact Mass364.89
IUPAC Name2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid
SMILESNc1c(C(=O)O)cc(C(F)(F)F)c(Cl)c1I
InChIInChI=1S/C8H4ClF3INO2/c9-4-3(8(10,11)12)1-2(7(15)16)6(14)5(4)13/h1H,14H2,(H,15,16)
InChIKeyFWSQHHSZFORDJY-UHFFFAOYSA-N
XLogP3.24
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-3-(trifluoromethyl)benzoic acid
CID 134413268
3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
CID 84701475
2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid
CID 164541892
2-amino-5-chloro-3-iodo-4-methylbenzoic acid
CID 87269500
2-amino-5-chloro-3-iodobenzoic acid
CID 53441656
2-amino-4-bromo-3,5-dichlorobenzoic acid
CID 118019194
2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
CID 164542218
2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
CID 23005098
2-bromo-4,5-bis(trifluoromethyl)benzoic acid
CID 118801484
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
CID 122548214
2-amino-3-tert-butyl-5-chlorobenzoic acid
CID 142738161

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid (CID 156507428) is 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid is Nc1c(C(=O)O)cc(C(F)(F)F)c(Cl)c1I.
What is the InChIKey of 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid?
The InChIKey is FWSQHHSZFORDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3INO2/c9-4-3(8(10,11)12)1-2(7(15)16)6(14)5(4)13/h1H,14H2,(H,15,16).
What are the key properties of 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid?
2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid has a molecular weight of 365.48 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-3-iodo-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 156507428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).