2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine

C18H23F2N3 — CID 163806751

IUPAC2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=CN)c1cc2c(cc1C(F)F)N(C1CC1)C[C@@H](C)C2
InChIInChI=1S/C18H23F2N3/c1-11-5-12-6-15(13(8-21)9-22-2)16(18(19)20)7-17(12)23(10-11)14-3-4-14/h6-9,11,14,18H,3-5,10,21H2,1-2H3/b13-8?,22-9+/t11-/m0/s1
InChIKeyBIESGHOIRQDVBD-WEYLJJIESA-N
MW319.40 g/mol
LogP3.79
Rot. Bonds4

About 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine

2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine (PubChem CID 163806751) has the molecular formula C18H23F2N3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine
PubChem CID163806751
Molecular FormulaC18H23F2N3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=CN)c1cc2c(cc1C(F)F)N(C1CC1)C[C@@H](C)C2
InChIInChI=1S/C18H23F2N3/c1-11-5-12-6-15(13(8-21)9-22-2)16(18(19)20)7-17(12)23(10-11)14-3-4-14/h6-9,11,14,18H,3-5,10,21H2,1-2H3/b13-8?,22-9+/t11-/m0/s1
InChIKeyBIESGHOIRQDVBD-WEYLJJIESA-N
XLogP3.79
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]methanimine
CID 20823473
1-[6-Ethyl-4,4-dimethyl-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinolin-7-yl]ethanamine
CID 49821707
1-[6-Ethyl-4,4-dimethyl-1-(4,4,4-trifluorobutyl)-2,3-dihydroquinolin-7-yl]ethanamine
CID 49821708
1-[1-[(3,5-Difluorophenyl)methyl]-6-ethyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethanamine
CID 68790123
1-[6-Ethyl-4,4-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroquinolin-7-yl]ethanamine
CID 68790228
4-[1-[(2,2-Difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylaniline
CID 89112772
1-(Cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 91464731
2-(Cyclopropylmethyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 121283309
2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine
CID 123527708
2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine
CID 123864674
(E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine
CID 130440416
(E)-N-methyl-N-(methylideneamino)-2-[1-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-1-en-1-amine
CID 130440433

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine?
The IUPAC name of 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine (CID 163806751) is 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine is C/N=C/C(=CN)c1cc2c(cc1C(F)F)N(C1CC1)C[C@@H](C)C2.
What is the InChIKey of 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine?
The InChIKey is BIESGHOIRQDVBD-WEYLJJIESA-N. The full InChI is InChI=1S/C18H23F2N3/c1-11-5-12-6-15(13(8-21)9-22-2)16(18(19)20)7-17(12)23(10-11)14-3-4-14/h6-9,11,14,18H,3-5,10,21H2,1-2H3/b13-8?,22-9+/t11-/m0/s1.
What are the key properties of 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine?
2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine has a molecular weight of 319.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-cyclopropyl-7-(difluoromethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 163806751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).