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

C14H14FNO3 — CID 114014604

IUPAC4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccco1)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H14FNO3/c1-16(9-12-3-2-6-19-12)8-10-7-11(15)4-5-13(10)14(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyXOMXDNDPNFJQAC-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.75
Rot. Bonds5

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

4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid (PubChem CID 114014604) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
PubChem CID114014604
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccco1)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H14FNO3/c1-16(9-12-3-2-6-19-12)8-10-7-11(15)4-5-13(10)14(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyXOMXDNDPNFJQAC-UHFFFAOYSA-N
XLogP2.75
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]aniline
CID 43526553
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid
CID 107907810
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 107908041
1-(2,4-difluorophenyl)-2-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 62052958
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-methylmethanamine;hydrochloride
CID 3028206
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609
2-ethyl-4-fluorobenzoic acid
CID 22101376
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404838

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid (CID 114014604) is 4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccco1)Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid?
The InChIKey is XOMXDNDPNFJQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-16(9-12-3-2-6-19-12)8-10-7-11(15)4-5-13(10)14(17)18/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid?
4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 114014604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).