3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid

C14H18FNO3 — CID 63711698

IUPAC3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCOC1)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H18FNO3/c1-16(8-10-3-2-6-19-9-10)13-5-4-11(14(17)18)7-12(13)15/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyJLEVPEUKUNFUMT-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.39
Rot. Bonds4

About 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid

3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid (PubChem CID 63711698) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
PubChem CID63711698
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCOC1)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H18FNO3/c1-16(8-10-3-2-6-19-9-10)13-5-4-11(14(17)18)7-12(13)15/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyJLEVPEUKUNFUMT-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925
1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 55226624
4-(1-aminoethyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 55227392
1-[3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]phenyl]ethanone
CID 61432381
3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 82739555
4-[ethyl(methyl)amino]-3-fluorobenzoic acid
CID 43263559
2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline
CID 63713646
4-(2-aminobutyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63795040
3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 102822998
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226842
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 63711171
4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726969

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid (CID 63711698) is 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid is CN(CC1CCCOC1)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The InChIKey is JLEVPEUKUNFUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16(8-10-3-2-6-19-9-10)13-5-4-11(14(17)18)7-12(13)15/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 63711698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).