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

C14H18FNO3 — CID 107907567

IUPAC4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
SMILESCN(Cc1cc(F)ccc1C(=O)O)C1CCOCC1
InChIInChI=1S/C14H18FNO3/c1-16(12-4-6-19-7-5-12)9-10-8-11(15)2-3-13(10)14(17)18/h2-3,8,12H,4-7,9H2,1H3,(H,17,18)
InChIKeyCFTHPRDNORAFGA-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds4

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

4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid (PubChem CID 107907567) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
PubChem CID107907567
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
SMILESCN(Cc1cc(F)ccc1C(=O)O)C1CCOCC1
InChIInChI=1S/C14H18FNO3/c1-16(12-4-6-19-7-5-12)9-10-8-11(15)2-3-13(10)14(17)18/h2-3,8,12H,4-7,9H2,1H3,(H,17,18)
InChIKeyCFTHPRDNORAFGA-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
1-[5-fluoro-2-hydroxy-3-[[methyl(oxan-4-yl)amino]methyl]phenyl]ethanone
CID 43793203
2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 114012202
1-(2,4-difluorophenyl)-2-[methyl(oxan-4-yl)amino]ethanone
CID 43797495
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907543
4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid
CID 21107188
2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzamide
CID 43611231
2-ethyl-4-fluorobenzoic acid
CID 22101376
N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyloxan-4-amine;2,2,2-trifluoroacetic acid
CID 154886958
N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-(oxan-4-yl)benzamide
CID 90607094
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid (CID 107907567) is 4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid is CN(Cc1cc(F)ccc1C(=O)O)C1CCOCC1.
What is the InChIKey of 4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
The InChIKey is CFTHPRDNORAFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16(12-4-6-19-7-5-12)9-10-8-11(15)2-3-13(10)14(17)18/h2-3,8,12H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 107907567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).