4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid

C18H19BrFNO3 — CID 122035341

IUPAC4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC(CO)Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C18H19BrFNO3/c19-16-6-13(7-17(20)8-16)5-14(11-22)10-21-9-12-1-3-15(4-2-12)18(23)24/h1-4,6-8,14,21-22H,5,9-11H2,(H,23,24)
InChIKeyNHMGENFABCPJCZ-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.23
Rot. Bonds8

About 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid

4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid (PubChem CID 122035341) has the molecular formula C18H19BrFNO3 and a molecular weight of 396.26 g/mol. Its IUPAC name is 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid
PubChem CID122035341
Molecular FormulaC18H19BrFNO3
Molecular Weight396.26 g/mol
Exact Mass395.05
IUPAC Name4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC(CO)Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C18H19BrFNO3/c19-16-6-13(7-17(20)8-16)5-14(11-22)10-21-9-12-1-3-15(4-2-12)18(23)24/h1-4,6-8,14,21-22H,5,9-11H2,(H,23,24)
InChIKeyNHMGENFABCPJCZ-UHFFFAOYSA-N
XLogP3.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[(3-bromo-5-fluorophenyl)methylamino]methyl]phenyl]methanol
CID 107230838
1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene
CID 79711815
2-[(3-bromo-5-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 79708448
2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 79708857
2-[(3-bromo-5-fluorophenyl)methyl]-N-ethylpentan-1-amine
CID 79708937
2-[[(4-bromophenyl)methylamino]methyl]butan-1-ol
CID 115250747
2-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine
CID 79708447
4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
CID 122033086
2-[(3,5-difluorophenyl)methyl]propane-1,3-diol
CID 105411055
6-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79704274
1-(3-bromo-5-fluorophenyl)-3-(4-fluorophenyl)propan-2-ol
CID 79701664
4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122036126

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid (CID 122035341) is 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNCC(CO)Cc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid?
The InChIKey is NHMGENFABCPJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO3/c19-16-6-13(7-17(20)8-16)5-14(11-22)10-21-9-12-1-3-15(4-2-12)18(23)24/h1-4,6-8,14,21-22H,5,9-11H2,(H,23,24).
What are the key properties of 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid?
4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid has a molecular weight of 396.26 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3-bromo-5-fluorophenyl)methyl]-3-hydroxypropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122035341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).