1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine

C18H21F4N — CID 144809524

IUPAC1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine
SMILESC=C(C1=CN=C(C)CC1)C(F)(F)F.C=C(CF)C1=CC=CCC1
InChIInChI=1S/C9H10F3N.C9H11F/c1-6-3-4-8(5-13-6)7(2)9(10,11)12;1-8(7-10)9-5-3-2-4-6-9/h5H,2-4H2,1H3;2-3,5H,1,4,6-7H2
InChIKeyJETPTIUOYCBRLQ-UHFFFAOYSA-N
MW327.37 g/mol
LogP6.03
Rot. Bonds3

About 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine

1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine (PubChem CID 144809524) has the molecular formula C18H21F4N and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine.

Molecular Properties

Compound Name1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine
PubChem CID144809524
Molecular FormulaC18H21F4N
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine
SMILESC=C(C1=CN=C(C)CC1)C(F)(F)F.C=C(CF)C1=CC=CCC1
InChIInChI=1S/C9H10F3N.C9H11F/c1-6-3-4-8(5-13-6)7(2)9(10,11)12;1-8(7-10)9-5-3-2-4-6-9/h5H,2-4H2,1H3;2-3,5H,1,4,6-7H2
InChIKeyJETPTIUOYCBRLQ-UHFFFAOYSA-N
XLogP6.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.37
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[1-[2,3-Dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine
CID 123280534
7,7,7-trifluoro-N-[(3Z,5Z)-5-methylocta-3,5-dienyl]heptan-2-imine
CID 130182822
(Z)-N-[(1Z)-buta-1,3-dienyl]-3,6,7-trimethylidene-9-(4,4,5,5-tetrafluoro-2-methylcyclohexen-1-yl)non-8-en-2-imine
CID 139563424
4-[2-(3,3,4,4-Tetrafluoro-5-methylhexa-1,5-dien-2-yl)-3,4-dihydropyridin-5-yl]cyclohexa-1,3-diene-1-thiol
CID 144809567
5,7-Dimethyl-2-(trifluoromethyl)-3,4-dihydroazocine
CID 154499412
(3E,5E)-3-ethenyl-N-(2-methylprop-1-enyl)-6-(trifluoromethyl)nona-3,5-dien-2-imine
CID 156184674
(2Z,7E)-9-methyl-8-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5,6-dihydro-4H-azonine
CID 163862604
(E,5E)-7,9,9,9-tetrafluoro-N,6,8-trimethyl-5-prop-2-enylidenenon-6-en-4-imine
CID 166823969
1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine
CID 167149016
(5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine
CID 171493464
6-(1,1,2,2,3,3,3-heptafluoropropyl)-7H-1-benzazepine
CID 152261065
(3Z,4Z,6Z)-7,8-dimethyl-3-[(Z)-3-methylhex-2-enylidene]-N-[(Z)-prop-1-enyl]-4-propyl-5-(trifluoromethyl)nona-4,6,8-trien-2-imine
CID 153577471

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine?
The IUPAC name of 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine (CID 144809524) is 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine.
What is the SMILES notation for 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine?
The canonical SMILES for 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine is C=C(C1=CN=C(C)CC1)C(F)(F)F.C=C(CF)C1=CC=CCC1.
What is the InChIKey of 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine?
The InChIKey is JETPTIUOYCBRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.C9H11F/c1-6-3-4-8(5-13-6)7(2)9(10,11)12;1-8(7-10)9-5-3-2-4-6-9/h5H,2-4H2,1H3;2-3,5H,1,4,6-7H2.
What are the key properties of 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine?
1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine has a molecular weight of 327.37 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine is sourced from PubChem (CID 144809524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).