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

C18H15F3N2O2 — CID 135958981

IUPAC(NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine
SMILESCc1cc(C2=NOC(c3ccccc3)(C(F)(F)F)C2)ccc1/C=N/O
InChIInChI=1S/C18H15F3N2O2/c1-12-9-13(7-8-14(12)11-22-24)16-10-17(25-23-16,18(19,20)21)15-5-3-2-4-6-15/h2-9,11,24H,10H2,1H3/b22-11+
InChIKeyVAPJIHYKHIJTQC-SSDVNMTOSA-N
MW348.32 g/mol
LogP4.39
Rot. Bonds3

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

(NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine (PubChem CID 135958981) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is (NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine
PubChem CID135958981
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name(NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine
SMILESCc1cc(C2=NOC(c3ccccc3)(C(F)(F)F)C2)ccc1/C=N/O
InChIInChI=1S/C18H15F3N2O2/c1-12-9-13(7-8-14(12)11-22-24)16-10-17(25-23-16,18(19,20)21)15-5-3-2-4-6-15/h2-9,11,24H,10H2,1H3/b22-11+
InChIKeyVAPJIHYKHIJTQC-SSDVNMTOSA-N
XLogP4.39
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(NE)-N-[[2-iodo-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine
CID 135959016
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]benzamide
CID 59355612
5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157376
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
CID 86715965
3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 87515532
methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-hydroxyiminoacetate
CID 173073852
4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 67246928
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
5-(3,5-dichlorophenyl)-3-(3-methyl-4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 89216805
[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid
CID 172679642

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine (CID 135958981) is (NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine is Cc1cc(C2=NOC(c3ccccc3)(C(F)(F)F)C2)ccc1/C=N/O.
What is the InChIKey of (NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
The InChIKey is VAPJIHYKHIJTQC-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-12-9-13(7-8-14(12)11-22-24)16-10-17(25-23-16,18(19,20)21)15-5-3-2-4-6-15/h2-9,11,24H,10H2,1H3/b22-11+.
What are the key properties of (NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine has a molecular weight of 348.32 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-methyl-4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 135958981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).