1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol

C13H18BrFN2O — CID 104924128

IUPAC1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ncc(Br)cc2F)C1
InChIInChI=1S/C13H18BrFN2O/c1-9-3-2-4-13(18,6-9)8-17-12-11(15)5-10(14)7-16-12/h5,7,9,18H,2-4,6,8H2,1H3,(H,16,17)
InChIKeyGULUSLFMPIRTTH-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.34
Rot. Bonds3

About 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol

1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol (PubChem CID 104924128) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol
PubChem CID104924128
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ncc(Br)cc2F)C1
InChIInChI=1S/C13H18BrFN2O/c1-9-3-2-4-13(18,6-9)8-17-12-11(15)5-10(14)7-16-12/h5,7,9,18H,2-4,6,8H2,1H3,(H,16,17)
InChIKeyGULUSLFMPIRTTH-UHFFFAOYSA-N
XLogP3.34
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol (CID 104924128) is 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(CNc2ncc(Br)cc2F)C1.
What is the InChIKey of 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol?
The InChIKey is GULUSLFMPIRTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-9-3-2-4-13(18,6-9)8-17-12-11(15)5-10(14)7-16-12/h5,7,9,18H,2-4,6,8H2,1H3,(H,16,17).
What are the key properties of 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol?
1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol has a molecular weight of 317.20 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 104924128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).