3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid

C12H16FNO2 — CID 107452341

IUPAC3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
SMILESCCC(C)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO2/c1-3-8(2)14-7-10-6-9(12(15)16)4-5-11(10)13/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyLNYCHEPGASIFKF-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.41
Rot. Bonds5

About 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid

3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid (PubChem CID 107452341) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
PubChem CID107452341
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
SMILESCCC(C)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO2/c1-3-8(2)14-7-10-6-9(12(15)16)4-5-11(10)13/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyLNYCHEPGASIFKF-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452709
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
(2R)-N-[(2,5-difluorophenyl)methyl]butan-2-amine
CID 93284909
4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 107453139
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
4-fluoro-3-[(pentan-2-ylamino)methyl]benzamide
CID 43199111
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362

Frequently Asked Questions

What is the IUPAC name of 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid (CID 107452341) is 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid is CCC(C)NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid?
The InChIKey is LNYCHEPGASIFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-8(2)14-7-10-6-9(12(15)16)4-5-11(10)13/h4-6,8,14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid?
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).