(3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine

C18H14ClF3N2O4 — CID 67811467

IUPAC(3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine
SMILESCC1Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2N(C)/C1=C/[N+](=O)[O-]
InChIInChI=1S/C18H14ClF3N2O4/c1-10-15(9-24(25)26)23(2)14-5-4-12(8-17(14)27-10)28-16-6-3-11(7-13(16)19)18(20,21)22/h3-10H,1-2H3/b15-9+
InChIKeyPADMIMFFZZBVIF-OQLLNIDSSA-N
MW414.77 g/mol
LogP5.49
Rot. Bonds3

About (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine

(3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine (PubChem CID 67811467) has the molecular formula C18H14ClF3N2O4 and a molecular weight of 414.77 g/mol. Its IUPAC name is (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine.

Molecular Properties

Compound Name(3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine
PubChem CID67811467
Molecular FormulaC18H14ClF3N2O4
Molecular Weight414.77 g/mol
Exact Mass414.06
IUPAC Name(3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine
SMILESCC1Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2N(C)/C1=C/[N+](=O)[O-]
InChIInChI=1S/C18H14ClF3N2O4/c1-10-15(9-24(25)26)23(2)14-5-4-12(8-17(14)27-10)28-16-6-3-11(7-13(16)19)18(20,21)22/h3-10H,1-2H3/b15-9+
InChIKeyPADMIMFFZZBVIF-OQLLNIDSSA-N
XLogP5.49
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.77
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 19008590
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268
CID 151683093
CID 151683093
CID 88688505
CID 88688505
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
CID 54009631
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692

Frequently Asked Questions

What is the IUPAC name of (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine?
The IUPAC name of (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine (CID 67811467) is (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine.
What is the SMILES notation for (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine?
The canonical SMILES for (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine is CC1Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2N(C)/C1=C/[N+](=O)[O-].
What is the InChIKey of (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine?
The InChIKey is PADMIMFFZZBVIF-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4/c1-10-15(9-24(25)26)23(2)14-5-4-12(8-17(14)27-10)28-16-6-3-11(7-13(16)19)18(20,21)22/h3-10H,1-2H3/b15-9+.
What are the key properties of (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine?
(3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine has a molecular weight of 414.77 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-(nitromethylidene)-1,4-benzoxazine is sourced from PubChem (CID 67811467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).