3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid

C14H17F2NO3 — CID 64910671

IUPAC3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(F)c(NCC2CCCCC2O)c(F)c1
InChIInChI=1S/C14H17F2NO3/c15-10-5-9(14(19)20)6-11(16)13(10)17-7-8-3-1-2-4-12(8)18/h5-6,8,12,17-18H,1-4,7H2,(H,19,20)
InChIKeyMLMKYCGAOCRFIV-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.63
Rot. Bonds4

About 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid

3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid (PubChem CID 64910671) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid
PubChem CID64910671
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(F)c(NCC2CCCCC2O)c(F)c1
InChIInChI=1S/C14H17F2NO3/c15-10-5-9(14(19)20)6-11(16)13(10)17-7-8-3-1-2-4-12(8)18/h5-6,8,12,17-18H,1-4,7H2,(H,19,20)
InChIKeyMLMKYCGAOCRFIV-UHFFFAOYSA-N
XLogP2.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 47263
4-(Methylamino)benzoic acid
CID 66345
4-(Benzylamino)benzoic acid
CID 853546
4-(Butylamino)benzoic acid
CID 95946
4-(Allylamino)benzoic acid
CID 283473
4-(Ethylamino)benzoic acid
CID 2775249
4-(Cyclohexanecarboxamido)benzoic acid
CID 745733
4-((3-(Trifluoromethyl)phenyl)amino)benzoic acid
CID 13105473
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)amino]benzoic acid
CID 20549376
4-(2-carboxyethylamino)benzoic Acid
CID 5155008
4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid
CID 57403380
4-{[(Diisopropoxy-phosphoryl)-phenyl-methyl]-amino}-benzoic acid
CID 3754305

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid (CID 64910671) is 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid is O=C(O)c1cc(F)c(NCC2CCCCC2O)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid?
The InChIKey is MLMKYCGAOCRFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-10-5-9(14(19)20)6-11(16)13(10)17-7-8-3-1-2-4-12(8)18/h5-6,8,12,17-18H,1-4,7H2,(H,19,20).
What are the key properties of 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid?
3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid is sourced from PubChem (CID 64910671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).