(NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine

C20H14ClF9N2O — CID 118189812

IUPAC(NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine
SMILESO/N=C/C(CC/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)ncc1Cl
InChIInChI=1S/C20H14ClF9N2O/c21-16-10-31-17(20(28,29)30)8-15(16)12(9-32-33)4-2-1-3-11-5-13(18(22,23)24)7-14(6-11)19(25,26)27/h1,3,5-10,12,33H,2,4H2/b3-1-,32-9+
InChIKeyFHEGQGKBIROJDE-QEHWOKFSSA-N
MW504.78 g/mol
LogP7.83
Rot. Bonds6

About (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine

(NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine (PubChem CID 118189812) has the molecular formula C20H14ClF9N2O and a molecular weight of 504.78 g/mol. Its IUPAC name is (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine
PubChem CID118189812
Molecular FormulaC20H14ClF9N2O
Molecular Weight504.78 g/mol
Exact Mass504.07
IUPAC Name(NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine
SMILESO/N=C/C(CC/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)ncc1Cl
InChIInChI=1S/C20H14ClF9N2O/c21-16-10-31-17(20(28,29)30)8-15(16)12(9-32-33)4-2-1-3-11-5-13(18(22,23)24)7-14(6-11)19(25,26)27/h1,3,5-10,12,33H,2,4H2/b3-1-,32-9+
InChIKeyFHEGQGKBIROJDE-QEHWOKFSSA-N
XLogP7.83
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 57.83
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

(+-)-Chlorpheniramine
CID 2725
Dexchlorpheniramine
CID 33036
(-)-Chlorpheniramine
CID 716121
2-(4'-Chlorobenzyl)pyridine
CID 78054
alpha-(4-Chlorophenyl)-2-pyridineacetonitrile
CID 99025
2-(P-Chlorostyryl)pyridine
CID 219326
4-Chloro-8-(trifluoromethyl)quinoline
CID 90262
2-Chloro-5-phenylpyridine
CID 2762868
2-(4-Chlorophenyl)-2-(5-(trifluoromethyl)pyridin-2-yl)acetonitrile (20)
CID 56604850
2-(4-Chloro-2-fluorophenyl)-2-(5-(trifluoromethyl)-pyridin-2-yl)acetonitrile (31)
CID 77014339
2-(4-Chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 2773827
(Z)-1-(4-chlorophenyl)-N-methoxy-3-(4-pyridin-2-ylpiperidin-1-yl)propan-1-imine
CID 11849268

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine (CID 118189812) is (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine is O/N=C/C(CC/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)ncc1Cl.
What is the InChIKey of (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine?
The InChIKey is FHEGQGKBIROJDE-QEHWOKFSSA-N. The full InChI is InChI=1S/C20H14ClF9N2O/c21-16-10-31-17(20(28,29)30)8-15(16)12(9-32-33)4-2-1-3-11-5-13(18(22,23)24)7-14(6-11)19(25,26)27/h1,3,5-10,12,33H,2,4H2/b3-1-,32-9+.
What are the key properties of (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine?
(NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine has a molecular weight of 504.78 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(Z)-6-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]hex-5-enylidene]hydroxylamine is sourced from PubChem (CID 118189812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).