3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol

C11H18F3NO — CID 165450830

IUPAC3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC1C=C(C(O)(CN)C(F)(F)F)CC(C)C1
InChIInChI=1S/C11H18F3NO/c1-7-3-8(2)5-9(4-7)10(16,6-15)11(12,13)14/h4,7-8,16H,3,5-6,15H2,1-2H3
InChIKeyCPDXNHCMYRADAN-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.23
Rot. Bonds2

About 3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol

3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 165450830) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID165450830
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC1C=C(C(O)(CN)C(F)(F)F)CC(C)C1
InChIInChI=1S/C11H18F3NO/c1-7-3-8(2)5-9(4-7)10(16,6-15)11(12,13)14/h4,7-8,16H,3,5-6,15H2,1-2H3
InChIKeyCPDXNHCMYRADAN-UHFFFAOYSA-N
XLogP2.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.23
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-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol (CID 165450830) is 3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol is CC1C=C(C(O)(CN)C(F)(F)F)CC(C)C1.
What is the InChIKey of 3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is CPDXNHCMYRADAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-7-3-8(2)5-9(4-7)10(16,6-15)11(12,13)14/h4,7-8,16H,3,5-6,15H2,1-2H3.
What are the key properties of 3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 237.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,5-dimethylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 165450830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).