phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol

C17H18F3NO — CID 144568711

IUPACphenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol
SMILESCCC(O)(c1ccccc1)C(F)(F)F.[H]/N=C/c1ccccc1
InChIInChI=1S/C10H11F3O.C7H7N/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7/h3-7,14H,2H2,1H3;1-6,8H/b;8-6+
InChIKeyISRPCIGBJUGTLS-ZQGZPJDTSA-N
MW309.33 g/mol
LogP4.53
Rot. Bonds3

About phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol

phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol (PubChem CID 144568711) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol.

Molecular Properties

Compound Namephenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol
PubChem CID144568711
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Namephenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol
SMILESCCC(O)(c1ccccc1)C(F)(F)F.[H]/N=C/c1ccccc1
InChIInChI=1S/C10H11F3O.C7H7N/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7/h3-7,14H,2H2,1H3;1-6,8H/b;8-6+
InChIKeyISRPCIGBJUGTLS-ZQGZPJDTSA-N
XLogP4.53
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol?
The IUPAC name of phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol (CID 144568711) is phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol.
What is the SMILES notation for phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol?
The canonical SMILES for phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol is CCC(O)(c1ccccc1)C(F)(F)F.[H]/N=C/c1ccccc1.
What is the InChIKey of phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol?
The InChIKey is ISRPCIGBJUGTLS-ZQGZPJDTSA-N. The full InChI is InChI=1S/C10H11F3O.C7H7N/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7/h3-7,14H,2H2,1H3;1-6,8H/b;8-6+.
What are the key properties of phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol?
phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol has a molecular weight of 309.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol is sourced from PubChem (CID 144568711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).