2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline

C12H7F14N — CID 88680709

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline
SMILESC=CCN1C2C(C(F)(F)C(F)(F)C1(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C12H7F14N/c1-2-3-27-5-4(7(15,16)11(23,24)12(27,25)26)6(13,14)9(19,20)10(21,22)8(5,17)18/h2,4-5H,1,3H2
InChIKeyIKDFQIHGWRTNDD-UHFFFAOYSA-N
MW431.17 g/mol
LogP4.89
Rot. Bonds2

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline

2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline (PubChem CID 88680709) has the molecular formula C12H7F14N and a molecular weight of 431.17 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline
PubChem CID88680709
Molecular FormulaC12H7F14N
Molecular Weight431.17 g/mol
Exact Mass431.04
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline
SMILESC=CCN1C2C(C(F)(F)C(F)(F)C1(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C12H7F14N/c1-2-3-27-5-4(7(15,16)11(23,24)12(27,25)26)6(13,14)9(19,20)10(21,22)8(5,17)18/h2,4-5H,1,3H2
InChIKeyIKDFQIHGWRTNDD-UHFFFAOYSA-N
XLogP4.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.17
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1-prop-2-enylaziridine-2-carbonitrile
CID 13200895
1-prop-2-enyl(213C)azinane
CID 173137320
(4,4-difluoro-1-prop-2-enylpiperidin-3-yl)methanol
CID 131038216
8-cyclohexyl-6-prop-2-enyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64878683
1-prop-2-enylpyrrolidine-3,4-diol
CID 72779960
(2S)-2-methyl-1-prop-2-enylpyrrolidine
CID 124507016
3-prop-2-enyl-3-azaspiro[5.5]undecane
CID 125489505
1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one
CID 11415150
2,2,6,6-tetramethyl-1-prop-2-enylpiperidin-4-amine
CID 19090272
1-prop-2-enyl-3-propyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64872407
2-tert-butyl-5-ethyl-5-methyl-1-prop-2-enylpiperazine
CID 64848908
2,3-dimethyl-2-propan-2-yl-1-prop-2-enylpyrrolidine
CID 176727262

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline (CID 88680709) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline is C=CCN1C2C(C(F)(F)C(F)(F)C1(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline?
The InChIKey is IKDFQIHGWRTNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F14N/c1-2-3-27-5-4(7(15,16)11(23,24)12(27,25)26)6(13,14)9(19,20)10(21,22)8(5,17)18/h2,4-5H,1,3H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline?
2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline has a molecular weight of 431.17 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-prop-2-enyl-4a,8a-dihydroquinoline is sourced from PubChem (CID 88680709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).