5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid

C14H18FNO3 — CID 82754922

IUPAC5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
SMILESCC1OCCC1N(C)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H18FNO3/c1-9-13(5-6-19-9)16(2)8-10-3-4-11(15)7-12(10)14(17)18/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQNPBFYFQDGBUSL-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds4

About 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid

5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid (PubChem CID 82754922) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
PubChem CID82754922
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
SMILESCC1OCCC1N(C)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H18FNO3/c1-9-13(5-6-19-9)16(2)8-10-3-4-11(15)7-12(10)14(17)18/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQNPBFYFQDGBUSL-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

5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid
CID 82739295
methyl 2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoate
CID 82968974
4-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzamide
CID 113399934
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919
5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 82739390
4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 107907567
5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
CID 82734881
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
N-(2-amino-4-fluorophenyl)-2-[methyl-(2-methyloxolan-3-yl)amino]acetamide
CID 82732986

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid (CID 82754922) is 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid is CC1OCCC1N(C)Cc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid?
The InChIKey is QNPBFYFQDGBUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-13(5-6-19-9)16(2)8-10-3-4-11(15)7-12(10)14(17)18/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid?
5-fluoro-2-[[methyl-(2-methyloxolan-3-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 5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 82754922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).