4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride

C22H21ClFNO3 — CID 17294879

IUPAC4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCc2ccccc2OCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FNO3.ClH/c23-20-11-7-17(8-12-20)15-27-21-4-2-1-3-19(21)14-24-13-16-5-9-18(10-6-16)22(25)26;/h1-12,24H,13-15H2,(H,25,26);1H
InChIKeyURPMIUUZAKLHPS-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.81
Rot. Bonds8

About 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride

4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17294879) has the molecular formula C22H21ClFNO3 and a molecular weight of 401.87 g/mol. Its IUPAC name is 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
PubChem CID17294879
Molecular FormulaC22H21ClFNO3
Molecular Weight401.87 g/mol
Exact Mass401.12
IUPAC Name4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCc2ccccc2OCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FNO3.ClH/c23-20-11-7-17(8-12-20)15-27-21-4-2-1-3-19(21)14-24-13-16-5-9-18(10-6-16)22(25)26;/h1-12,24H,13-15H2,(H,25,26);1H
InChIKeyURPMIUUZAKLHPS-UHFFFAOYSA-N
XLogP4.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66531122
4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572
N-tert-butyl-2-[2-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17053242
2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17158189
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17295917
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 4721375
(2S)-1-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 927402
4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid
CID 17158211
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 4716600
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
1-(4-fluorophenyl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine;hydrochloride
CID 17292639

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride (CID 17294879) is 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CNCc2ccccc2OCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is URPMIUUZAKLHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3.ClH/c23-20-11-7-17(8-12-20)15-27-21-4-2-1-3-19(21)14-24-13-16-5-9-18(10-6-16)22(25)26;/h1-12,24H,13-15H2,(H,25,26);1H.
What are the key properties of 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 401.87 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17294879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).