(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine

C17H13F6NO2 — CID 5466307

IUPAC(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F6NO2/c1-10(24-25)12-2-4-15(5-3-12)26-9-11-6-13(16(18,19)20)8-14(7-11)17(21,22)23/h2-8,25H,9H2,1H3/b24-10+
InChIKeyWNXDHQOVUHWKNN-YSURURNPSA-N
MW377.28 g/mol
LogP5.50
Rot. Bonds4

About (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine

(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine (PubChem CID 5466307) has the molecular formula C17H13F6NO2 and a molecular weight of 377.28 g/mol. Its IUPAC name is (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine
PubChem CID5466307
Molecular FormulaC17H13F6NO2
Molecular Weight377.28 g/mol
Exact Mass377.09
IUPAC Name(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F6NO2/c1-10(24-25)12-2-4-15(5-3-12)26-9-11-6-13(16(18,19)20)8-14(7-11)17(21,22)23/h2-8,25H,9H2,1H3/b24-10+
InChIKeyWNXDHQOVUHWKNN-YSURURNPSA-N
XLogP5.50
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.50
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'}

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Related Compounds

4-(Benzyloxy)benzaldehyde oxime
CID 5331442
N-[1-(4-methoxyphenyl)ethylidene]hydroxylamine
CID 5397262
(5R)-5-benzyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 26433643
5-benzyl-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazole
CID 59544955
1-(4-Methoxyphenyl)ethanone oxime
CID 5355943
(E)-N-[(3Z)-4-(4-Ethoxyphenyl)but-3-EN-2-ylidene]hydroxylamine
CID 5340604
(5R)-3-(4-methoxyphenyl)-5-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
CID 71561837
(5R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562094
(5R)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562096
2-(4-fluorophenoxy)-1-(4-methoxyphenyl)-1-ethanone O-methyloxime
CID 5523604
1-(2-Methyl-2,3-dihydrobenzo[b]furan-5-yl)ethan-1-one oxime
CID 9582125
(1E)-1,2-bis(4-methoxyphenyl)ethanone oxime
CID 5402606

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine (CID 5466307) is (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine is C/C(=N\O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine?
The InChIKey is WNXDHQOVUHWKNN-YSURURNPSA-N. The full InChI is InChI=1S/C17H13F6NO2/c1-10(24-25)12-2-4-15(5-3-12)26-9-11-6-13(16(18,19)20)8-14(7-11)17(21,22)23/h2-8,25H,9H2,1H3/b24-10+.
What are the key properties of (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine has a molecular weight of 377.28 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 5466307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).