ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine

C10H12F3NO2 — CID 171091545

IUPACethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
SMILESCC.O/N=C/c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2.C2H6/c9-8(10,11)14-7-3-1-2-6(4-7)5-12-13;1-2/h1-5,13H;1-2H3/b12-5+;
InChIKeyXNPQUKFAVFQWRS-NKPNRJPBSA-N
MW235.21 g/mol
LogP3.42
Rot. Bonds2

About ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine

ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine (PubChem CID 171091545) has the molecular formula C10H12F3NO2 and a molecular weight of 235.21 g/mol. Its IUPAC name is ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Nameethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
PubChem CID171091545
Molecular FormulaC10H12F3NO2
Molecular Weight235.21 g/mol
Exact Mass235.08
IUPAC Nameethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
SMILESCC.O/N=C/c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2.C2H6/c9-8(10,11)14-7-3-1-2-6(4-7)5-12-13;1-2/h1-5,13H;1-2H3/b12-5+;
InChIKeyXNPQUKFAVFQWRS-NKPNRJPBSA-N
XLogP3.42
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate
CID 123544531
1-[(Z)-prop-1-enyl]-3-(trifluoromethoxy)benzene
CID 89117521
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
ethane;3-(trifluoromethoxy)phenol
CID 143201974
N-(4-phenoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]methanimine
CID 10689667
2-[3-(trifluoromethoxy)phenyl]ethenamine
CID 141333954
(NZ)-N-[[3-(4-methoxyphenoxy)phenyl]methylidene]hydroxylamine
CID 59496691
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
(E)-N,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 107105350
(Z)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 7567628

Frequently Asked Questions

What is the IUPAC name of ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine?
The IUPAC name of ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine (CID 171091545) is ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine?
The canonical SMILES for ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine is CC.O/N=C/c1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine?
The InChIKey is XNPQUKFAVFQWRS-NKPNRJPBSA-N. The full InChI is InChI=1S/C8H6F3NO2.C2H6/c9-8(10,11)14-7-3-1-2-6(4-7)5-12-13;1-2/h1-5,13H;1-2H3/b12-5+;.
What are the key properties of ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine?
ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine has a molecular weight of 235.21 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 171091545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).