1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol

C12H15ClF2N2O — CID 121281088

IUPAC1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol
SMILESNC(c1cccnc1Cl)C1(O)CCC(F)(F)CC1
InChIInChI=1S/C12H15ClF2N2O/c13-10-8(2-1-7-17-10)9(16)11(18)3-5-12(14,15)6-4-11/h1-2,7,9,18H,3-6,16H2
InChIKeyVDEYRPLRCYXNPX-UHFFFAOYSA-N
MW276.71 g/mol
LogP2.68
Rot. Bonds2

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

1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol (PubChem CID 121281088) has the molecular formula C12H15ClF2N2O and a molecular weight of 276.71 g/mol. Its IUPAC name is 1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol.

Molecular Properties

Compound Name1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol
PubChem CID121281088
Molecular FormulaC12H15ClF2N2O
Molecular Weight276.71 g/mol
Exact Mass276.08
IUPAC Name1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol
SMILESNC(c1cccnc1Cl)C1(O)CCC(F)(F)CC1
InChIInChI=1S/C12H15ClF2N2O/c13-10-8(2-1-7-17-10)9(16)11(18)3-5-12(14,15)6-4-11/h1-2,7,9,18H,3-6,16H2
InChIKeyVDEYRPLRCYXNPX-UHFFFAOYSA-N
XLogP2.68
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.71
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol?
The IUPAC name of 1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol (CID 121281088) is 1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol.
What is the SMILES notation for 1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol?
The canonical SMILES for 1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol is NC(c1cccnc1Cl)C1(O)CCC(F)(F)CC1.
What is the InChIKey of 1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol?
The InChIKey is VDEYRPLRCYXNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O/c13-10-8(2-1-7-17-10)9(16)11(18)3-5-12(14,15)6-4-11/h1-2,7,9,18H,3-6,16H2.
What are the key properties of 1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol?
1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol has a molecular weight of 276.71 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2-chloro-3-pyridinyl)methyl]-4,4-difluorocyclohexan-1-ol is sourced from PubChem (CID 121281088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).