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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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).