7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline

C21H31F2N3 — CID 145091402

IUPAC7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline
SMILESCCCCC(CC)N1CCCc2cc(C3C=CN(C)N3)c(C(F)F)cc21
InChIInChI=1S/C21H31F2N3/c1-4-6-9-16(5-2)26-11-7-8-15-13-17(19-10-12-25(3)24-19)18(21(22)23)14-20(15)26/h10,12-14,16,19,21,24H,4-9,11H2,1-3H3
InChIKeyFGZRIVXITCHRHI-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.35
Rot. Bonds7

About 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline

7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline (PubChem CID 145091402) has the molecular formula C21H31F2N3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline
PubChem CID145091402
Molecular FormulaC21H31F2N3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline
SMILESCCCCC(CC)N1CCCc2cc(C3C=CN(C)N3)c(C(F)F)cc21
InChIInChI=1S/C21H31F2N3/c1-4-6-9-16(5-2)26-11-7-8-15-13-17(19-10-12-25(3)24-19)18(21(22)23)14-20(15)26/h10,12-14,16,19,21,24H,4-9,11H2,1-3H3
InChIKeyFGZRIVXITCHRHI-UHFFFAOYSA-N
XLogP5.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

6-(4-(4-Methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline
CID 53327817
(2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 102337982
(4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine
CID 10335631
N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline
CID 12064184
N,N-diethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine
CID 22735223
N,N-dimethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine
CID 22735224
4-Pyrrolidin-1-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 22735256
N-propyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine
CID 22735308
N,N-dimethyl-1-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]methanamine
CID 22735339
7-Amino-8-trifluoromethyl-1,2,3,4-tetrahydroisoquinoline
CID 23336604
8-Amino-2-methyl-5-(4-trifluoromethylphenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 23435822
1-[6-Ethyl-4,4-dimethyl-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinolin-7-yl]ethanamine
CID 49821707

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline (CID 145091402) is 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline is CCCCC(CC)N1CCCc2cc(C3C=CN(C)N3)c(C(F)F)cc21.
What is the InChIKey of 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline?
The InChIKey is FGZRIVXITCHRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3/c1-4-6-9-16(5-2)26-11-7-8-15-13-17(19-10-12-25(3)24-19)18(21(22)23)14-20(15)26/h10,12-14,16,19,21,24H,4-9,11H2,1-3H3.
What are the key properties of 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline?
7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline has a molecular weight of 363.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-1-heptan-3-yl-6-(2-methyl-1,5-dihydropyrazol-5-yl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 145091402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).