methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one

C12H7F17O — CID 160651878

IUPACmethane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one
SMILESC.CC(=O)C(F)=C(F)F.FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7F14.C4H3F3O.CH4/c8-1(2(9)10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21;1-2(8)3(5)4(6)7;/h;1H3;1H4
InChIKeyRKNMGXMTYUHEGS-UHFFFAOYSA-N
MW490.15 g/mol
LogP7.46
Rot. Bonds5

About methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one

methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one (PubChem CID 160651878) has the molecular formula C12H7F17O and a molecular weight of 490.15 g/mol. Its IUPAC name is methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one.

Molecular Properties

Compound Namemethane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one
PubChem CID160651878
Molecular FormulaC12H7F17O
Molecular Weight490.15 g/mol
Exact Mass490.02
IUPAC Namemethane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one
SMILESC.CC(=O)C(F)=C(F)F.FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7F14.C4H3F3O.CH4/c8-1(2(9)10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21;1-2(8)3(5)4(6)7;/h;1H3;1H4
InChIKeyRKNMGXMTYUHEGS-UHFFFAOYSA-N
XLogP7.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.15
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
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CID 139608619
1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enylboronic acid
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CID 163324826
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CID 87352429
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CID 87084377
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid
CID 172777166
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-pentacontafluoropentacosan-13-one
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2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid
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Frequently Asked Questions

What is the IUPAC name of methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one?
The IUPAC name of methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one (CID 160651878) is methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one.
What is the SMILES notation for methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one?
The canonical SMILES for methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one is C.CC(=O)C(F)=C(F)F.FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one?
The InChIKey is RKNMGXMTYUHEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F14.C4H3F3O.CH4/c8-1(2(9)10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21;1-2(8)3(5)4(6)7;/h;1H3;1H4.
What are the key properties of methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one?
methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one has a molecular weight of 490.15 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one is sourced from PubChem (CID 160651878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).