4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid

C14H20FNO2 — CID 106330219

IUPAC4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
SMILESCCC(C)(CC)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H20FNO2/c1-4-14(3,5-2)16-9-11-8-10(13(17)18)6-7-12(11)15/h6-8,16H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyIXNWSLULGBPOHD-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.19
Rot. Bonds6

About 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid

4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid (PubChem CID 106330219) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
PubChem CID106330219
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
SMILESCCC(C)(CC)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H20FNO2/c1-4-14(3,5-2)16-9-11-8-10(13(17)18)6-7-12(11)15/h6-8,16H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyIXNWSLULGBPOHD-UHFFFAOYSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
4-fluoro-3-propylbenzoic acid
CID 11745258
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
3-fluoro-4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]benzamide
CID 64549762
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid
CID 107453041
2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
CID 78950760
3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452709

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid (CID 106330219) is 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid is CCC(C)(CC)NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid?
The InChIKey is IXNWSLULGBPOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-14(3,5-2)16-9-11-8-10(13(17)18)6-7-12(11)15/h6-8,16H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid?
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 106330219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).