3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid

C14H18FNO3 — CID 63073825

IUPAC3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
SMILESCOCCN(Cc1cc(C(=O)O)ccc1F)C1CC1
InChIInChI=1S/C14H18FNO3/c1-19-7-6-16(12-3-4-12)9-11-8-10(14(17)18)2-5-13(11)15/h2,5,8,12H,3-4,6-7,9H2,1H3,(H,17,18)
InChIKeyMPFSPDOZNLUDPK-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds7

About 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid

3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid (PubChem CID 63073825) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
PubChem CID63073825
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
SMILESCOCCN(Cc1cc(C(=O)O)ccc1F)C1CC1
InChIInChI=1S/C14H18FNO3/c1-19-7-6-16(12-3-4-12)9-11-8-10(14(17)18)2-5-13(11)15/h2,5,8,12H,3-4,6-7,9H2,1H3,(H,17,18)
InChIKeyMPFSPDOZNLUDPK-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 60951447
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-(2-methoxyethyl)cyclopropanamine
CID 54946800
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
[2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid
CID 54970631
3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid
CID 106199330
3-[[cyclopropyl(2-methylpropyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458520
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
CID 55148436
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
2-[cyclopropyl(2-methoxyethyl)amino]-1-(3,4-difluorophenyl)propan-1-one
CID 61451909

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid (CID 63073825) is 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid is COCCN(Cc1cc(C(=O)O)ccc1F)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid?
The InChIKey is MPFSPDOZNLUDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-19-7-6-16(12-3-4-12)9-11-8-10(14(17)18)2-5-13(11)15/h2,5,8,12H,3-4,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid?
3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63073825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).