[(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate

C22H15F4NO2 — CID 138968081

IUPAC[(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1-c1ccccc1
InChIInChI=1S/C22H15F4NO2/c1-14(19-12-11-18(23)13-20(19)15-5-3-2-4-6-15)27-29-21(28)16-7-9-17(10-8-16)22(24,25)26/h2-13H,1H3/b27-14+
InChIKeyPWHDAUMOTCVVRC-MZJWZYIUSA-N
MW401.36 g/mol
LogP6.09
Rot. Bonds4

About [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate

[(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate (PubChem CID 138968081) has the molecular formula C22H15F4NO2 and a molecular weight of 401.36 g/mol. Its IUPAC name is [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
PubChem CID138968081
Molecular FormulaC22H15F4NO2
Molecular Weight401.36 g/mol
Exact Mass401.10
IUPAC Name[(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1-c1ccccc1
InChIInChI=1S/C22H15F4NO2/c1-14(19-12-11-18(23)13-20(19)15-5-3-2-4-6-15)27-29-21(28)16-7-9-17(10-8-16)22(24,25)26/h2-13H,1H3/b27-14+
InChIKeyPWHDAUMOTCVVRC-MZJWZYIUSA-N
XLogP6.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 262685
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4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 9863934
4-[Hydroxyimino-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)]benzoic acid
CID 11793226
(Propan-2-ylideneamino) 4-phenylbenzoate
CID 702521
(4-fluorophenyl)({[(1Z)-1-(4-methylphenyl)ethylidene]amino}oxy)methanone
CID 5396251
1-{[(4-Fluorobenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 5525181
1-{[(3-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9559952
1-{[(4-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9581709
1,2-Difluoro-4-{[(4-fluorobenzoyl)oxy]ethanimidoyl}benzene
CID 9583125
Acetophenone o-benzoyloxime
CID 5900887
[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 9580647

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate (CID 138968081) is [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate is C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1-c1ccccc1.
What is the InChIKey of [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The InChIKey is PWHDAUMOTCVVRC-MZJWZYIUSA-N. The full InChI is InChI=1S/C22H15F4NO2/c1-14(19-12-11-18(23)13-20(19)15-5-3-2-4-6-15)27-29-21(28)16-7-9-17(10-8-16)22(24,25)26/h2-13H,1H3/b27-14+.
What are the key properties of [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
[(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate has a molecular weight of 401.36 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-fluoro-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 138968081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).