3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid

C14H18FNO3 — CID 62648696

IUPAC3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCCO1)c1c(F)cccc1C(=O)O
InChIInChI=1S/C14H18FNO3/c1-16(9-10-5-2-3-8-19-10)13-11(14(17)18)6-4-7-12(13)15/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,17,18)
InChIKeyJCSMFCQDZIDOIJ-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.53
Rot. Bonds4

About 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid

3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid (PubChem CID 62648696) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
PubChem CID62648696
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCCO1)c1c(F)cccc1C(=O)O
InChIInChI=1S/C14H18FNO3/c1-16(9-10-5-2-3-8-19-10)13-11(14(17)18)6-4-7-12(13)15/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,17,18)
InChIKeyJCSMFCQDZIDOIJ-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 79522764
2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393
1-(2-fluorophenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61431968
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
6-chloro-2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 63380171
2-amino-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 55100104
5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 107194637
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
CID 104548757
2-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 67287490
2-(1-aminoethyl)-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 61432188
1-[3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]phenyl]ethanone
CID 61432381
N-[2-(dimethylamino)ethyl]-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95159511

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid (CID 62648696) is 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid is CN(CC1CCCCO1)c1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid?
The InChIKey is JCSMFCQDZIDOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16(9-10-5-2-3-8-19-10)13-11(14(17)18)6-4-7-12(13)15/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid?
3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 62648696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).