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

C15H22FNO2 — CID 63074023

IUPAC4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)CC(C)N(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H22FNO2/c1-10(2)7-11(3)17(4)9-13-8-12(15(18)19)5-6-14(13)16/h5-6,8,10-11H,7,9H2,1-4H3,(H,18,19)
InChIKeyBBDULTNACZEIJY-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.39
Rot. Bonds6

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

4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid (PubChem CID 63074023) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
PubChem CID63074023
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)CC(C)N(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H22FNO2/c1-10(2)7-11(3)17(4)9-13-8-12(15(18)19)5-6-14(13)16/h5-6,8,10-11H,7,9H2,1-4H3,(H,18,19)
InChIKeyBBDULTNACZEIJY-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,4-dimethylpentan-2-amine
CID 55001670
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
CID 54942990
4-fluoro-3-propylbenzoic acid
CID 11745258
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
CID 102768111
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452238
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 113426033
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
CID 55148436
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
CID 107452233
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid (CID 63074023) is 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid is CC(C)CC(C)N(C)Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid?
The InChIKey is BBDULTNACZEIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-10(2)7-11(3)17(4)9-13-8-12(15(18)19)5-6-14(13)16/h5-6,8,10-11H,7,9H2,1-4H3,(H,18,19).
What are the key properties of 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid?
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid has a molecular weight of 267.34 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 63074023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).