3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol

C13H22F3NO — CID 165450829

IUPAC3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)C1CC=C(C(O)(CN)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO/c1-11(2,3)9-4-6-10(7-5-9)12(18,8-17)13(14,15)16/h6,9,18H,4-5,7-8,17H2,1-3H3
InChIKeyFZSBTPVSRMHHBC-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.01
Rot. Bonds2

About 3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol

3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 165450829) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID165450829
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)C1CC=C(C(O)(CN)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO/c1-11(2,3)9-4-6-10(7-5-9)12(18,8-17)13(14,15)16/h6,9,18H,4-5,7-8,17H2,1-3H3
InChIKeyFZSBTPVSRMHHBC-UHFFFAOYSA-N
XLogP3.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.01
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-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol (CID 165450829) is 3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol is CC(C)(C)C1CC=C(C(O)(CN)C(F)(F)F)CC1.
What is the InChIKey of 3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is FZSBTPVSRMHHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-11(2,3)9-4-6-10(7-5-9)12(18,8-17)13(14,15)16/h6,9,18H,4-5,7-8,17H2,1-3H3.
What are the key properties of 3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol?
3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 265.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-tert-butylcyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 165450829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).