(NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine

C13H15F3N2O — CID 136621148

IUPAC(NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine
SMILESCCC[C@@H]1C/C(=N\O)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C13H15F3N2O/c1-2-3-9-7-12(18-19)10-6-8(13(14,15)16)4-5-11(10)17-9/h4-6,9,17,19H,2-3,7H2,1H3/b18-12+/t9-/m1/s1
InChIKeyHQEPAUMZIMUKRE-HKRHVWLRSA-N
MW272.27 g/mol
LogP3.87
Rot. Bonds2

About (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine

(NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine (PubChem CID 136621148) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine
PubChem CID136621148
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine
SMILESCCC[C@@H]1C/C(=N\O)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C13H15F3N2O/c1-2-3-9-7-12(18-19)10-6-8(13(14,15)16)4-5-11(10)17-9/h4-6,9,17,19H,2-3,7H2,1H3/b18-12+/t9-/m1/s1
InChIKeyHQEPAUMZIMUKRE-HKRHVWLRSA-N
XLogP3.87
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.87
H-Bond Donors ≤ 52
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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Related Compounds

(2S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 142935353
N-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]methyl]propan-1-amine
CID 22735274
2-(4-ethoxyphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 4657850
(2S)-2-ethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 67764160
2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 115502367
N-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]methanamine
CID 117202732
2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 58839727
2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 113324376
2-(4-propylcyclohexyl)-6-(trifluoromethyl)naphthalene
CID 20500274
[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamic acid
CID 22394216
2-ethyl-2,3-dimethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoline
CID 117193878
5-tert-butyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole
CID 4984250

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine (CID 136621148) is (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine is CCC[C@@H]1C/C(=N\O)c2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine?
The InChIKey is HQEPAUMZIMUKRE-HKRHVWLRSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-2-3-9-7-12(18-19)10-6-8(13(14,15)16)4-5-11(10)17-9/h4-6,9,17,19H,2-3,7H2,1H3/b18-12+/t9-/m1/s1.
What are the key properties of (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine?
(NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine has a molecular weight of 272.27 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R)-2-propyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]hydroxylamine is sourced from PubChem (CID 136621148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).