1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol

C13H16F3NO — CID 141115776

IUPAC1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol
SMILES[H]/N=C/C(O)(CC(C)(C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-11(2,10-6-4-3-5-7-10)8-12(18,9-17)13(14,15)16/h3-7,9,17-18H,8H2,1-2H3/b17-9+
InChIKeyKNICQFRCXBQTAQ-RQZCQDPDSA-N
MW259.27 g/mol
LogP3.30
Rot. Bonds4

About 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol

1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol (PubChem CID 141115776) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol
PubChem CID141115776
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol
SMILES[H]/N=C/C(O)(CC(C)(C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-11(2,10-6-4-3-5-7-10)8-12(18,9-17)13(14,15)16/h3-7,9,17-18H,8H2,1-2H3/b17-9+
InChIKeyKNICQFRCXBQTAQ-RQZCQDPDSA-N
XLogP3.30
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(Aminomethyl)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methylpentan-2-ol
CID 17935623
1,1,1-Trifluoro-2,4-dimethyl-4-phenylpentan-2-ol
CID 90927464
2-(Benzenecarboximidoyl)-1,1,1-trifluoro-4-methyl-4-phenylpentan-2-ol
CID 91457304
4-(4-Fluorophenyl)-4-methanimidoylcyclohexan-1-ol
CID 117972205
4-(2-Bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol
CID 141115774
2-(Aminomethyl)-1,1,1-trifluoro-4-methyl-4-phenylpentan-2-ol
CID 141203013
2-(Aminomethyl)-1,1,1-trifluoro-4-(3-fluorophenyl)-4-methylpentan-2-ol
CID 141208350
3-(3,4-Difluorophenyl)-6-imino-3-(2-iminoethyl)hexan-1-ol
CID 145828612
1,1,1-Trifluoro-2,4-dimethyl-4-phenylhexan-2-ol
CID 173105565
1,1,1-Trifluoro-4-[3-(2-hydroxyiminoethyl)phenyl]-2,4-dimethylpentan-2-ol
CID 173132867
3-(2-Fluorophenyl)-5-imino-3-methylpentan-1-ol
CID 174322160
(3E)-2-benzyl-3-(dimethylhydrazinylidene)-1,1,1-trifluoropropan-2-ol
CID 10825220

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol (CID 141115776) is 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol is [H]/N=C/C(O)(CC(C)(C)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol?
The InChIKey is KNICQFRCXBQTAQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-11(2,10-6-4-3-5-7-10)8-12(18,9-17)13(14,15)16/h3-7,9,17-18H,8H2,1-2H3/b17-9+.
What are the key properties of 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol?
1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol has a molecular weight of 259.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol is sourced from PubChem (CID 141115776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).