4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid

C17H18FNO2 — CID 65056307

IUPAC4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid
SMILESCC(c1cccc(F)c1)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18FNO2/c1-12(15-4-3-5-16(18)10-15)19(2)11-13-6-8-14(9-7-13)17(20)21/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyAYIZDYVIVZBCQI-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.72
Rot. Bonds5

About 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid

4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid (PubChem CID 65056307) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid
PubChem CID65056307
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid
SMILESCC(c1cccc(F)c1)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18FNO2/c1-12(15-4-3-5-16(18)10-15)19(2)11-13-6-8-14(9-7-13)17(20)21/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyAYIZDYVIVZBCQI-UHFFFAOYSA-N
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 86886828
4-[(3-fluoro-N-formylanilino)methyl]benzoic acid
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2-(3-fluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methyl-methylamino]acetamide
CID 110009403
2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65057333
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide
CID 62980580
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486
4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid
CID 116908326
2-[(3-fluorophenyl)methyl-methylamino]-N,N-dimethyl-2-phenylacetamide
CID 78815730
4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid
CID 84817668
4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019912

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid (CID 65056307) is 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid is CC(c1cccc(F)c1)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid?
The InChIKey is AYIZDYVIVZBCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12(15-4-3-5-16(18)10-15)19(2)11-13-6-8-14(9-7-13)17(20)21/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid?
4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 65056307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).