2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid

C12H16FNO2 — CID 106699067

IUPAC2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(C)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-6-14(2)8-9-4-5-10(12(15)16)11(13)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyUYIVDOOJDLURAH-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.37
Rot. Bonds5

About 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid

2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid (PubChem CID 106699067) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
PubChem CID106699067
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(C)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-6-14(2)8-9-4-5-10(12(15)16)11(13)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyUYIVDOOJDLURAH-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 106699219
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
2-fluoro-4-nonylbenzoic acid
CID 57292315
N-methyl-N-[[4-[[methyl(propyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 138737865
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid (CID 106699067) is 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid is CCCN(C)Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid?
The InChIKey is UYIVDOOJDLURAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-6-14(2)8-9-4-5-10(12(15)16)11(13)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid?
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid is sourced from PubChem (CID 106699067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).