2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid

C15H20FNO3 — CID 106700137

IUPAC2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCC2O)cc1F
InChIInChI=1S/C15H20FNO3/c16-13-7-10(5-6-12(13)15(19)20)8-17-9-11-3-1-2-4-14(11)18/h5-7,11,14,17-18H,1-4,8-9H2,(H,19,20)
InChIKeyFQSFTTAXSVWTNL-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.16
Rot. Bonds5

About 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid

2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid (PubChem CID 106700137) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
PubChem CID106700137
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCC2O)cc1F
InChIInChI=1S/C15H20FNO3/c16-13-7-10(5-6-12(13)15(19)20)8-17-9-11-3-1-2-4-14(11)18/h5-7,11,14,17-18H,1-4,8-9H2,(H,19,20)
InChIKeyFQSFTTAXSVWTNL-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
CID 106700136
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854
2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
CID 106700205
trans-(1S,2S)-2-[(benzylamino)methyl]cyclohexan-1-ol
CID 2733721
trans-(1R,2R)-2-[(benzylamino)methyl]cyclohexan-1-ol;hydrochloride
CID 12651711
trans-(1R,2R)-2-[(benzylamino)methyl]cyclooctan-1-ol
CID 13427956
2-[(benzylamino)methyl]cycloheptan-1-ol
CID 13427953
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
2,4-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 64928717
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
2-[[(2,6-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64926870

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid (CID 106700137) is 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCC2CCCCC2O)cc1F.
What is the InChIKey of 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
The InChIKey is FQSFTTAXSVWTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c16-13-7-10(5-6-12(13)15(19)20)8-17-9-11-3-1-2-4-14(11)18/h5-7,11,14,17-18H,1-4,8-9H2,(H,19,20).
What are the key properties of 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 106700137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).