3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol

C12H21F2NO — CID 106173030

IUPAC3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESCC1=CC(C)CC(CNCC(F)(F)CO)C1
InChIInChI=1S/C12H21F2NO/c1-9-3-10(2)5-11(4-9)6-15-7-12(13,14)8-16/h3,9,11,15-16H,4-8H2,1-2H3
InChIKeyLJBNNZAHEICCPT-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.20
Rot. Bonds5

About 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol

3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 106173030) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID106173030
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESCC1=CC(C)CC(CNCC(F)(F)CO)C1
InChIInChI=1S/C12H21F2NO/c1-9-3-10(2)5-11(4-9)6-15-7-12(13,14)8-16/h3,9,11,15-16H,4-8H2,1-2H3
InChIKeyLJBNNZAHEICCPT-UHFFFAOYSA-N
XLogP2.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol (CID 106173030) is 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol is CC1=CC(C)CC(CNCC(F)(F)CO)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is LJBNNZAHEICCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-9-3-10(2)5-11(4-9)6-15-7-12(13,14)8-16/h3,9,11,15-16H,4-8H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol?
3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 233.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106173030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).