4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol

C13H15BrF3NO — CID 141115774

IUPAC4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol
SMILES[H]/N=C/C(O)(CC(C)(C)c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C13H15BrF3NO/c1-11(2,9-5-3-4-6-10(9)14)7-12(19,8-18)13(15,16)17/h3-6,8,18-19H,7H2,1-2H3/b18-8+
InChIKeyUZVHUTAWUGRAGM-QGMBQPNBSA-N
MW338.17 g/mol
LogP4.06
Rot. Bonds4

About 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol

4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol (PubChem CID 141115774) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol.

Molecular Properties

Compound Name4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol
PubChem CID141115774
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol
SMILES[H]/N=C/C(O)(CC(C)(C)c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C13H15BrF3NO/c1-11(2,9-5-3-4-6-10(9)14)7-12(19,8-18)13(15,16)17/h3-6,8,18-19H,7H2,1-2H3/b18-8+
InChIKeyUZVHUTAWUGRAGM-QGMBQPNBSA-N
XLogP4.06
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.06
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

4-(2-Bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol
CID 91067217
1,1,1-Trifluoro-2-methanimidoyl-4-methyl-4-phenylpentan-2-ol
CID 141115776
2-(Aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
CID 141203010
4-(2-Bromophenyl)-1-iminobutan-2-ol
CID 149235955

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol?
The IUPAC name of 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol (CID 141115774) is 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol.
What is the SMILES notation for 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol?
The canonical SMILES for 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol is [H]/N=C/C(O)(CC(C)(C)c1ccccc1Br)C(F)(F)F.
What is the InChIKey of 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol?
The InChIKey is UZVHUTAWUGRAGM-QGMBQPNBSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c1-11(2,9-5-3-4-6-10(9)14)7-12(19,8-18)13(15,16)17/h3-6,8,18-19H,7H2,1-2H3/b18-8+.
What are the key properties of 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol?
4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol has a molecular weight of 338.17 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol is sourced from PubChem (CID 141115774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).