1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone

C14H17ClF2N2O2 — CID 167425478

IUPAC1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2C(=O)C(F)F)CC1
InChIInChI=1S/C14H17ClF2N2O2/c1-14(21)4-2-8(3-5-14)19-10-6-11(15)18-7-9(10)12(20)13(16)17/h6-8,13,21H,2-5H2,1H3,(H,18,19)
InChIKeyBYANYVKWNHNBMY-UHFFFAOYSA-N
MW318.75 g/mol
LogP3.29
Rot. Bonds4

About 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone

1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone (PubChem CID 167425478) has the molecular formula C14H17ClF2N2O2 and a molecular weight of 318.75 g/mol. Its IUPAC name is 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone
PubChem CID167425478
Molecular FormulaC14H17ClF2N2O2
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Name1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2C(=O)C(F)F)CC1
InChIInChI=1S/C14H17ClF2N2O2/c1-14(21)4-2-8(3-5-14)19-10-6-11(15)18-7-9(10)12(20)13(16)17/h6-8,13,21H,2-5H2,1H3,(H,18,19)
InChIKeyBYANYVKWNHNBMY-UHFFFAOYSA-N
XLogP3.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone?
The IUPAC name of 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone (CID 167425478) is 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone?
The canonical SMILES for 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone is CC1(O)CCC(Nc2cc(Cl)ncc2C(=O)C(F)F)CC1.
What is the InChIKey of 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone?
The InChIKey is BYANYVKWNHNBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O2/c1-14(21)4-2-8(3-5-14)19-10-6-11(15)18-7-9(10)12(20)13(16)17/h6-8,13,21H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone?
1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone has a molecular weight of 318.75 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]-2,2-difluoroethanone is sourced from PubChem (CID 167425478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).