1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine

C25H20F9NO2 — CID 172950776

IUPAC1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESCCc1ccc(C(F)(F)F)cc1.O/N=C/c1ccc(C(F)(F)F)cc1.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3.C8H6F3NO.C8H5F3O/c1-2-7-3-5-8(6-4-7)9(10,11)12;9-8(10,11)7-3-1-6(2-4-7)5-12-13;9-8(10,11)7-3-1-6(5-12)2-4-7/h3-6H,2H2,1H3;1-5,13H;1-5H/b;12-5+;
InChIKeyJILJMSCEUSYMCI-JBIHJFDSSA-N
MW537.42 g/mol
LogP8.30
Rot. Bonds3

About 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine

1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine (PubChem CID 172950776) has the molecular formula C25H20F9NO2 and a molecular weight of 537.42 g/mol. Its IUPAC name is 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
PubChem CID172950776
Molecular FormulaC25H20F9NO2
Molecular Weight537.42 g/mol
Exact Mass537.14
IUPAC Name1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESCCc1ccc(C(F)(F)F)cc1.O/N=C/c1ccc(C(F)(F)F)cc1.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3.C8H6F3NO.C8H5F3O/c1-2-7-3-5-8(6-4-7)9(10,11)12;9-8(10,11)7-3-1-6(2-4-7)5-12-13;9-8(10,11)7-3-1-6(5-12)2-4-7/h3-6H,2H2,1H3;1-5,13H;1-5H/b;12-5+;
InChIKeyJILJMSCEUSYMCI-JBIHJFDSSA-N
XLogP8.30
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841973
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765
4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]benzaldehyde
CID 129101740
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 174961803
1-[bis(4-ethylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 142535811
triethyl-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]silane
CID 12996059
N,N-diethyl-4-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]aniline
CID 164880427
N-[(E)-(4-ethylphenyl)methylideneamino]formamide
CID 6903320
4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenol
CID 135580355

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The IUPAC name of 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine (CID 172950776) is 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine is CCc1ccc(C(F)(F)F)cc1.O/N=C/c1ccc(C(F)(F)F)cc1.O=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The InChIKey is JILJMSCEUSYMCI-JBIHJFDSSA-N. The full InChI is InChI=1S/C9H9F3.C8H6F3NO.C8H5F3O/c1-2-7-3-5-8(6-4-7)9(10,11)12;9-8(10,11)7-3-1-6(2-4-7)5-12-13;9-8(10,11)7-3-1-6(5-12)2-4-7/h3-6H,2H2,1H3;1-5,13H;1-5H/b;12-5+;.
What are the key properties of 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine has a molecular weight of 537.42 g/mol, XLogP of 8.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 172950776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).