2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid

C18H13ClFNO3 — CID 17058553

IUPAC2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(-c3ccccc3F)o2)cc1Cl
InChIInChI=1S/C18H13ClFNO3/c19-15-9-11(5-7-13(15)18(22)23)21-10-12-6-8-17(24-12)14-3-1-2-4-16(14)20/h1-9,21H,10H2,(H,22,23)
InChIKeyKHIVWRCFHKWHJD-UHFFFAOYSA-N
MW345.76 g/mol
LogP5.05
Rot. Bonds5

About 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid

2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid (PubChem CID 17058553) has the molecular formula C18H13ClFNO3 and a molecular weight of 345.76 g/mol. Its IUPAC name is 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid
PubChem CID17058553
Molecular FormulaC18H13ClFNO3
Molecular Weight345.76 g/mol
Exact Mass345.06
IUPAC Name2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(-c3ccccc3F)o2)cc1Cl
InChIInChI=1S/C18H13ClFNO3/c19-15-9-11(5-7-13(15)18(22)23)21-10-12-6-8-17(24-12)14-3-1-2-4-16(14)20/h1-9,21H,10H2,(H,22,23)
InChIKeyKHIVWRCFHKWHJD-UHFFFAOYSA-N
XLogP5.05
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.76
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
CID 17058476
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
2-[5-[(pyridin-3-ylamino)methyl]furan-2-yl]benzoic acid
CID 155983211
(2S)-2-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-2-phenylacetamide
CID 95042639
2-[[5-(2-fluorophenyl)furan-2-yl]methylamino]ethanol;hydrochloride
CID 6464178
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-4-fluoroaniline
CID 1446213
[5-(2-fluorophenyl)furan-2-yl]methyl N-(2-chlorobenzoyl)carbamate
CID 45277488
2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid
CID 17058489
2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid
CID 122129177
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
2-amino-5-[(2-chlorophenyl)methylamino]benzoic acid
CID 54887803
2-[3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214280

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid (CID 17058553) is 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccc(-c3ccccc3F)o2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid?
The InChIKey is KHIVWRCFHKWHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3/c19-15-9-11(5-7-13(15)18(22)23)21-10-12-6-8-17(24-12)14-3-1-2-4-16(14)20/h1-9,21H,10H2,(H,22,23).
What are the key properties of 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid?
2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid has a molecular weight of 345.76 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 17058553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).