4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid

C19H15ClFNO3 — CID 17058404

IUPAC4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C19H15ClFNO3/c1-11-8-13(19(23)24)3-6-17(11)22-10-14-4-7-18(25-14)12-2-5-16(21)15(20)9-12/h2-9,22H,10H2,1H3,(H,23,24)
InChIKeyWFIOCYUAOLCXEV-UHFFFAOYSA-N
MW359.78 g/mol
LogP5.36
Rot. Bonds5

About 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid

4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid (PubChem CID 17058404) has the molecular formula C19H15ClFNO3 and a molecular weight of 359.78 g/mol. Its IUPAC name is 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid
PubChem CID17058404
Molecular FormulaC19H15ClFNO3
Molecular Weight359.78 g/mol
Exact Mass359.07
IUPAC Name4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C19H15ClFNO3/c1-11-8-13(19(23)24)3-6-17(11)22-10-14-4-7-18(25-14)12-2-5-16(21)15(20)9-12/h2-9,22H,10H2,1H3,(H,23,24)
InChIKeyWFIOCYUAOLCXEV-UHFFFAOYSA-N
XLogP5.36
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.78
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2,4-dimethylaniline
CID 91674289
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
CID 17058313
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline
CID 91674302
3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid
CID 155486740
3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058773
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058730
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17333094
(2R)-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
CID 8637675
2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile
CID 4724597
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]cyclopropanamine;hydrochloride
CID 17333117

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid (CID 17058404) is 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid?
The InChIKey is WFIOCYUAOLCXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3/c1-11-8-13(19(23)24)3-6-17(11)22-10-14-4-7-18(25-14)12-2-5-16(21)15(20)9-12/h2-9,22H,10H2,1H3,(H,23,24).
What are the key properties of 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid?
4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid has a molecular weight of 359.78 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17058404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).