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

C14H20FNO2 — CID 114014609

IUPAC4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(C)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H20FNO2/c1-4-12(5-2)16(3)9-10-8-11(15)6-7-13(10)14(17)18/h6-8,12H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyUKCNIZNPIYWWRQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.14
Rot. Bonds6

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

4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid (PubChem CID 114014609) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
PubChem CID114014609
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(C)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H20FNO2/c1-4-12(5-2)16(3)9-10-8-11(15)6-7-13(10)14(17)18/h6-8,12H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyUKCNIZNPIYWWRQ-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 114014604
5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 63290840
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 63292694
2-[[ethyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 107907739
4-fluoro-2-[(2-methoxy-N-methylanilino)methyl]benzoic acid
CID 107907694

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid (CID 114014609) is 4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid is CCC(CC)N(C)Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
The InChIKey is UKCNIZNPIYWWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-12(5-2)16(3)9-10-8-11(15)6-7-13(10)14(17)18/h6-8,12H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 114014609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).