N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine

C17H14F3N — CID 164679743

IUPACN-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine
SMILESC=C(c1cc(C)ccc1/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3N/c1-12-8-9-16(15(10-12)13(2)17(18,19)20)21-11-14-6-4-3-5-7-14/h3-11H,2H2,1H3/b21-11+
InChIKeyXOKHPLDZNGQPHJ-SRZZPIQSSA-N
MW289.30 g/mol
LogP5.32
Rot. Bonds3

About N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine

N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine (PubChem CID 164679743) has the molecular formula C17H14F3N and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine
PubChem CID164679743
Molecular FormulaC17H14F3N
Molecular Weight289.30 g/mol
Exact Mass289.11
IUPAC NameN-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine
SMILESC=C(c1cc(C)ccc1/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3N/c1-12-8-9-16(15(10-12)13(2)17(18,19)20)21-11-14-6-4-3-5-7-14/h3-11H,2H2,1H3/b21-11+
InChIKeyXOKHPLDZNGQPHJ-SRZZPIQSSA-N
XLogP5.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.30
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine?
The IUPAC name of N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine (CID 164679743) is N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine.
What is the SMILES notation for N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine?
The canonical SMILES for N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine is C=C(c1cc(C)ccc1/N=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine?
The InChIKey is XOKHPLDZNGQPHJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H14F3N/c1-12-8-9-16(15(10-12)13(2)17(18,19)20)21-11-14-6-4-3-5-7-14/h3-11H,2H2,1H3/b21-11+.
What are the key properties of N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine?
N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine has a molecular weight of 289.30 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine is sourced from PubChem (CID 164679743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).