4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride

C19H17ClFNO3 — CID 17056095

IUPAC4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc(CNCc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C19H16FNO3.ClH/c20-16-7-1-13(2-8-16)11-21-12-17-9-10-18(24-17)14-3-5-15(6-4-14)19(22)23;/h1-10,21H,11-12H2,(H,22,23);1H
InChIKeyQQUYQPFZZXANMK-UHFFFAOYSA-N
MW361.80 g/mol
LogP4.50
Rot. Bonds6

About 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride

4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride (PubChem CID 17056095) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
PubChem CID17056095
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Name4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc(CNCc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C19H16FNO3.ClH/c20-16-7-1-13(2-8-16)11-21-12-17-9-10-18(24-17)14-3-5-15(6-4-14)19(22)23;/h1-10,21H,11-12H2,(H,22,23);1H
InChIKeyQQUYQPFZZXANMK-UHFFFAOYSA-N
XLogP4.50
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 4723780
4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056129
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
methyl 4-[5-[[(4-methoxyphenyl)methylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17332933
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-[4-(propan-2-yloxymethyl)phenyl]methanamine
CID 55738362
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
methyl 4-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332875
4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid
CID 17056104
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 55387081
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4-fluorobenzamide
CID 54858020
4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17056052
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 4723536

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride (CID 17056095) is 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(-c2ccc(CNCc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The InChIKey is QQUYQPFZZXANMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3.ClH/c20-16-7-1-13(2-8-16)11-21-12-17-9-10-18(24-17)14-3-5-15(6-4-14)19(22)23;/h1-10,21H,11-12H2,(H,22,23);1H.
What are the key properties of 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride has a molecular weight of 361.80 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 17056095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).