[1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate

C23H17F4NO2 — CID 2741171

IUPAC[1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
SMILESCCC(=NOC(=O)c1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C23H17F4NO2/c1-2-21(16-12-10-15(11-13-16)19-8-3-4-9-20(19)24)28-30-22(29)17-6-5-7-18(14-17)23(25,26)27/h3-14H,2H2,1H3
InChIKeyZYXODNSKHPZLDP-UHFFFAOYSA-N
MW415.39 g/mol
LogP6.48
Rot. Bonds5

About [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate

[1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate (PubChem CID 2741171) has the molecular formula C23H17F4NO2 and a molecular weight of 415.39 g/mol. Its IUPAC name is [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
PubChem CID2741171
Molecular FormulaC23H17F4NO2
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Name[1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
SMILESCCC(=NOC(=O)c1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C23H17F4NO2/c1-2-21(16-12-10-15(11-13-16)19-8-3-4-9-20(19)24)28-30-22(29)17-6-5-7-18(14-17)23(25,26)27/h3-14H,2H2,1H3
InChIKeyZYXODNSKHPZLDP-UHFFFAOYSA-N
XLogP6.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 56.48
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

1-[({[4-(Tert-butyl)cyclohexyliden]amino}oxy)carbonyl]-4-fluorobenzene
CID 1474470
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
4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 44377135

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate (CID 2741171) is [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate is CCC(=NOC(=O)c1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate?
The InChIKey is ZYXODNSKHPZLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NO2/c1-2-21(16-12-10-15(11-13-16)19-8-3-4-9-20(19)24)28-30-22(29)17-6-5-7-18(14-17)23(25,26)27/h3-14H,2H2,1H3.
What are the key properties of [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate?
[1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate has a molecular weight of 415.39 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2741171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).