4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid

C15H16FNO3 — CID 107907810

IUPAC4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid
SMILESCc1occc1CN(C)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C15H16FNO3/c1-10-11(5-6-20-10)8-17(2)9-12-7-13(16)3-4-14(12)15(18)19/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyMWNFRLWOWJPILD-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.06
Rot. Bonds5

About 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid

4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid (PubChem CID 107907810) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid
PubChem CID107907810
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid
SMILESCc1occc1CN(C)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C15H16FNO3/c1-10-11(5-6-20-10)8-17(2)9-12-7-13(16)3-4-14(12)15(18)19/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyMWNFRLWOWJPILD-UHFFFAOYSA-N
XLogP3.06
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64765230
4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 114014604
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
2-bromo-4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzamide
CID 61380894
N-(2-amino-5-fluorophenyl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61426421
[5-fluoro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]methanol
CID 61426736
4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 107908041
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638
5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 62515703
5-fluoro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
CID 61426683
1-(4-fluoro-2-methylphenyl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethanol
CID 111564990

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid (CID 107907810) is 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid is Cc1occc1CN(C)Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is MWNFRLWOWJPILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-10-11(5-6-20-10)8-17(2)9-12-7-13(16)3-4-14(12)15(18)19/h3-7H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid?
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 277.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 107907810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).