9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline

C18H17F6N — CID 162580745

IUPAC9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline
SMILESC=C1CC(C(F)(F)F)(C(F)(F)F)C2=CCC=C3C=CN(CCC)C1=C32
InChIInChI=1S/C18H17F6N/c1-3-8-25-9-7-12-5-4-6-13-14(12)15(25)11(2)10-16(13,17(19,20)21)18(22,23)24/h5-7,9H,2-4,8,10H2,1H3
InChIKeyMCZTVAQACBGFDV-UHFFFAOYSA-N
MW361.33 g/mol
LogP5.81
Rot. Bonds2

About 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline

9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline (PubChem CID 162580745) has the molecular formula C18H17F6N and a molecular weight of 361.33 g/mol. Its IUPAC name is 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline.

Molecular Properties

Compound Name9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline
PubChem CID162580745
Molecular FormulaC18H17F6N
Molecular Weight361.33 g/mol
Exact Mass361.13
IUPAC Name9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline
SMILESC=C1CC(C(F)(F)F)(C(F)(F)F)C2=CCC=C3C=CN(CCC)C1=C32
InChIInChI=1S/C18H17F6N/c1-3-8-25-9-7-12-5-4-6-13-14(12)15(25)11(2)10-16(13,17(19,20)21)18(22,23)24/h5-7,9H,2-4,8,10H2,1H3
InChIKeyMCZTVAQACBGFDV-UHFFFAOYSA-N
XLogP5.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.33
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,4,4-Tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium
CID 123826438
1-[3-Methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
CID 134345660
4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
CID 166812470
(1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine
CID 162547093
11,11-Diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene
CID 162549812
7,7-Diethyl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162552090
6,6-Diethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
CID 162569409
7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
CID 162574829
3,16-Diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene
CID 162580074
2,5-Dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene
CID 162581799
7,7-Diethyl-15,15-difluoro-6-methylidene-5-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8,10,13-pentaene
CID 162582251
6-Butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
CID 162587372

Frequently Asked Questions

What is the IUPAC name of 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline?
The IUPAC name of 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline (CID 162580745) is 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline.
What is the SMILES notation for 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline?
The canonical SMILES for 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline is C=C1CC(C(F)(F)F)(C(F)(F)F)C2=CCC=C3C=CN(CCC)C1=C32.
What is the InChIKey of 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline?
The InChIKey is MCZTVAQACBGFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N/c1-3-8-25-9-7-12-5-4-6-13-14(12)15(25)11(2)10-16(13,17(19,20)21)18(22,23)24/h5-7,9H,2-4,8,10H2,1H3.
What are the key properties of 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline?
9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline has a molecular weight of 361.33 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline is sourced from PubChem (CID 162580745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).