(NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine

C18H11F6IN2O2 — CID 135959016

IUPAC(NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1I
InChIInChI=1S/C18H11F6IN2O2/c19-17(20,21)13-3-1-2-12(7-13)16(18(22,23)24)8-15(27-29-16)10-4-5-11(9-26-28)14(25)6-10/h1-7,9,28H,8H2/b26-9+
InChIKeyDENAYGWWDPTGHX-JQAMDZJQSA-N
MW528.19 g/mol
LogP5.70
Rot. Bonds3

About (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine

(NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine (PubChem CID 135959016) has the molecular formula C18H11F6IN2O2 and a molecular weight of 528.19 g/mol. Its IUPAC name is (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine
PubChem CID135959016
Molecular FormulaC18H11F6IN2O2
Molecular Weight528.19 g/mol
Exact Mass527.98
IUPAC Name(NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1I
InChIInChI=1S/C18H11F6IN2O2/c19-17(20,21)13-3-1-2-12(7-13)16(18(22,23)24)8-15(27-29-16)10-4-5-11(9-26-28)14(25)6-10/h1-7,9,28H,8H2/b26-9+
InChIKeyDENAYGWWDPTGHX-JQAMDZJQSA-N
XLogP5.70
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.19
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

(NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine
CID 135958981
5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157376
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 169227804
(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141356805
N-(cyclopropylmethyl)-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]isoquinoline-8-carboxamide
CID 146443457
5-iodo-2-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran
CID 90390724
1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile
CID 87604724
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid
CID 87169817
3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744100
N'-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylacetohydrazide
CID 56645446
N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide
CID 87183706
N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide
CID 86649771

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine (CID 135959016) is (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine is O/N=C/c1ccc(C2=NOC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1I.
What is the InChIKey of (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
The InChIKey is DENAYGWWDPTGHX-JQAMDZJQSA-N. The full InChI is InChI=1S/C18H11F6IN2O2/c19-17(20,21)13-3-1-2-12(7-13)16(18(22,23)24)8-15(27-29-16)10-4-5-11(9-26-28)14(25)6-10/h1-7,9,28H,8H2/b26-9+.
What are the key properties of (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine has a molecular weight of 528.19 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 135959016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).