4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid

C14H10ClFINO2 — CID 107607122

IUPAC4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(I)cc2Cl)cc1F
InChIInChI=1S/C14H10ClFINO2/c15-11-6-9(17)2-4-13(11)18-7-8-1-3-10(14(19)20)12(16)5-8/h1-6,18H,7H2,(H,19,20)
InChIKeyDUYWBQYZDZYSNA-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.39
Rot. Bonds4

About 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid

4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid (PubChem CID 107607122) has the molecular formula C14H10ClFINO2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid
PubChem CID107607122
Molecular FormulaC14H10ClFINO2
Molecular Weight405.59 g/mol
Exact Mass404.94
IUPAC Name4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(I)cc2Cl)cc1F
InChIInChI=1S/C14H10ClFINO2/c15-11-6-9(17)2-4-13(11)18-7-8-1-3-10(14(19)20)12(16)5-8/h1-6,18H,7H2,(H,19,20)
InChIKeyDUYWBQYZDZYSNA-UHFFFAOYSA-N
XLogP4.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62532789
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline
CID 115523740
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
CID 43733612
4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid
CID 106699568
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
2-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-4-iodoaniline
CID 43733617

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid (CID 107607122) is 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CNc2ccc(I)cc2Cl)cc1F.
What is the InChIKey of 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid?
The InChIKey is DUYWBQYZDZYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFINO2/c15-11-6-9(17)2-4-13(11)18-7-8-1-3-10(14(19)20)12(16)5-8/h1-6,18H,7H2,(H,19,20).
What are the key properties of 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid?
4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid has a molecular weight of 405.59 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107607122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).