(NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine

C11H10F6N2O2 — CID 177416514

IUPAC(NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine
SMILESCOc1ccc(NC(/C=N/O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H10F6N2O2/c1-21-8-4-2-7(3-5-8)19-9(6-18-20,10(12,13)14)11(15,16)17/h2-6,19-20H,1H3/b18-6+
InChIKeyQROOYBHIIZRLNP-NGYBGAFCSA-N
MW316.20 g/mol
LogP3.43
Rot. Bonds4

About (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine

(NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine (PubChem CID 177416514) has the molecular formula C11H10F6N2O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine
PubChem CID177416514
Molecular FormulaC11H10F6N2O2
Molecular Weight316.20 g/mol
Exact Mass316.06
IUPAC Name(NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine
SMILESCOc1ccc(NC(/C=N/O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H10F6N2O2/c1-21-8-4-2-7(3-5-8)19-9(6-18-20,10(12,13)14)11(15,16)17/h2-6,19-20H,1H3/b18-6+
InChIKeyQROOYBHIIZRLNP-NGYBGAFCSA-N
XLogP3.43
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

(1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol
CID 124638592
3,3,3-trifluoro-2,2-bis(4-methoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 2380112
methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
CID 101266831
1,1,2,2,2-pentafluoro-N-(4-methoxyphenyl)ethanesulfonamide
CID 129295019
2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol
CID 162538995
N-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyanilino)propan-2-yl]benzamide
CID 570257
N,4-dimethoxyaniline
CID 23340556
4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 28585897
4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline
CID 24849881
2-amino-3,3,3-trifluoro-N-(4-methoxyphenyl)-2-methylpropanamide
CID 79788488
(4-methoxyanilino) 2,2,2-trifluoroacetate
CID 87301067
(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one
CID 101356177

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine (CID 177416514) is (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine is COc1ccc(NC(/C=N/O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine?
The InChIKey is QROOYBHIIZRLNP-NGYBGAFCSA-N. The full InChI is InChI=1S/C11H10F6N2O2/c1-21-8-4-2-7(3-5-8)19-9(6-18-20,10(12,13)14)11(15,16)17/h2-6,19-20H,1H3/b18-6+.
What are the key properties of (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine?
(NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine has a molecular weight of 316.20 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine is sourced from PubChem (CID 177416514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).