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

C15H22ClNO — CID 81314999

IUPAC1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)Cc1ccncc1Cl
InChIInChI=1S/C15H22ClNO/c1-11-8-14(2,3)5-6-15(11,18)9-12-4-7-17-10-13(12)16/h4,7,10-11,18H,5-6,8-9H2,1-3H3
InChIKeyUSSNBVPNIXJAIU-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.85
Rot. Bonds2

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

1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol (PubChem CID 81314999) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
PubChem CID81314999
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)Cc1ccncc1Cl
InChIInChI=1S/C15H22ClNO/c1-11-8-14(2,3)5-6-15(11,18)9-12-4-7-17-10-13(12)16/h4,7,10-11,18H,5-6,8-9H2,1-3H3
InChIKeyUSSNBVPNIXJAIU-UHFFFAOYSA-N
XLogP3.85
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of 1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol (CID 81314999) is 1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol is CC1CC(C)(C)CCC1(O)Cc1ccncc1Cl.
What is the InChIKey of 1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The InChIKey is USSNBVPNIXJAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-11-8-14(2,3)5-6-15(11,18)9-12-4-7-17-10-13(12)16/h4,7,10-11,18H,5-6,8-9H2,1-3H3.
What are the key properties of 1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol has a molecular weight of 267.80 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 81314999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).