1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol

C14H20ClFN2O — CID 79728045

IUPAC1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2ncc(Cl)cc2F)CC1
InChIInChI=1S/C14H20ClFN2O/c1-13(2)3-5-14(19,6-4-13)9-18-12-11(16)7-10(15)8-17-12/h7-8,19H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyDZTCSWKNSRAKBA-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.62
Rot. Bonds3

About 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol

1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 79728045) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID79728045
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2ncc(Cl)cc2F)CC1
InChIInChI=1S/C14H20ClFN2O/c1-13(2)3-5-14(19,6-4-13)9-18-12-11(16)7-10(15)8-17-12/h7-8,19H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyDZTCSWKNSRAKBA-UHFFFAOYSA-N
XLogP3.62
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 79728045) is 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CCC(O)(CNc2ncc(Cl)cc2F)CC1.
What is the InChIKey of 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is DZTCSWKNSRAKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-13(2)3-5-14(19,6-4-13)9-18-12-11(16)7-10(15)8-17-12/h7-8,19H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol?
1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 286.78 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 79728045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).