(NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine

C9H11F3N2O — CID 172947872

IUPAC(NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine
SMILESCC1CCC=C(C(F)(F)F)N=C1/C=N/O
InChIInChI=1S/C9H11F3N2O/c1-6-3-2-4-8(9(10,11)12)14-7(6)5-13-15/h4-6,15H,2-3H2,1H3/b13-5+
InChIKeySKTGOQQRTLMPNT-WLRTZDKTSA-N
MW220.19 g/mol
LogP2.76
Rot. Bonds1

About (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine

(NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine (PubChem CID 172947872) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine
PubChem CID172947872
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name(NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine
SMILESCC1CCC=C(C(F)(F)F)N=C1/C=N/O
InChIInChI=1S/C9H11F3N2O/c1-6-3-2-4-8(9(10,11)12)14-7(6)5-13-15/h4-6,15H,2-3H2,1H3/b13-5+
InChIKeySKTGOQQRTLMPNT-WLRTZDKTSA-N
XLogP2.76
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine (CID 172947872) is (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine is CC1CCC=C(C(F)(F)F)N=C1/C=N/O.
What is the InChIKey of (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine?
The InChIKey is SKTGOQQRTLMPNT-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-6-3-2-4-8(9(10,11)12)14-7(6)5-13-15/h4-6,15H,2-3H2,1H3/b13-5+.
What are the key properties of (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine?
(NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine has a molecular weight of 220.19 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 172947872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).