4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid

C15H20FNO3 — CID 107452977

IUPAC4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNCC2(O)CCCCC2)c1
InChIInChI=1S/C15H20FNO3/c16-13-5-4-11(14(18)19)8-12(13)9-17-10-15(20)6-2-1-3-7-15/h4-5,8,17,20H,1-3,6-7,9-10H2,(H,18,19)
InChIKeyRXXYKTQSINCHKI-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.31
Rot. Bonds5

About 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid

4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid (PubChem CID 107452977) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid
PubChem CID107452977
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNCC2(O)CCCCC2)c1
InChIInChI=1S/C15H20FNO3/c16-13-5-4-11(14(18)19)8-12(13)9-17-10-15(20)6-2-1-3-7-15/h4-5,8,17,20H,1-3,6-7,9-10H2,(H,18,19)
InChIKeyRXXYKTQSINCHKI-UHFFFAOYSA-N
XLogP2.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 107452835
4-fluoro-3-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 65105759
4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid
CID 107453213
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 107453251
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzoic acid
CID 107453491
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-[[(1-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzamide
CID 114480437
3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107453074
3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103253226
4-fluoro-N-[(1-hydroxycycloheptyl)methyl]-3-(methoxymethyl)benzamide
CID 111435956
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111508720

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid (CID 107452977) is 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(F)c(CNCC2(O)CCCCC2)c1.
What is the InChIKey of 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
The InChIKey is RXXYKTQSINCHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c16-13-5-4-11(14(18)19)8-12(13)9-17-10-15(20)6-2-1-3-7-15/h4-5,8,17,20H,1-3,6-7,9-10H2,(H,18,19).
What are the key properties of 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 107452977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).