3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol

C14H24F3NO — CID 165457519

IUPAC3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol
SMILESCCC(C)(C)C1CC=C(C(O)(CN)C(F)(F)F)CC1
InChIInChI=1S/C14H24F3NO/c1-4-12(2,3)10-5-7-11(8-6-10)13(19,9-18)14(15,16)17/h7,10,19H,4-6,8-9,18H2,1-3H3
InChIKeyAEPFIVFDMYWAHU-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.40
Rot. Bonds4

About 3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol

3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol (PubChem CID 165457519) has the molecular formula C14H24F3NO and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol
PubChem CID165457519
Molecular FormulaC14H24F3NO
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol
SMILESCCC(C)(C)C1CC=C(C(O)(CN)C(F)(F)F)CC1
InChIInChI=1S/C14H24F3NO/c1-4-12(2,3)10-5-7-11(8-6-10)13(19,9-18)14(15,16)17/h7,10,19H,4-6,8-9,18H2,1-3H3
InChIKeyAEPFIVFDMYWAHU-UHFFFAOYSA-N
XLogP3.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.40
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-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol?
The IUPAC name of 3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol (CID 165457519) is 3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol.
What is the SMILES notation for 3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol?
The canonical SMILES for 3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol is CCC(C)(C)C1CC=C(C(O)(CN)C(F)(F)F)CC1.
What is the InChIKey of 3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol?
The InChIKey is AEPFIVFDMYWAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO/c1-4-12(2,3)10-5-7-11(8-6-10)13(19,9-18)14(15,16)17/h7,10,19H,4-6,8-9,18H2,1-3H3.
What are the key properties of 3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol?
3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol has a molecular weight of 279.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoro-2-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]propan-2-ol is sourced from PubChem (CID 165457519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).