7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one

C25H17Cl2F9O3 — CID 20590779

IUPAC7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one
SMILESCc1c(Cl)cc(C(=CCCCC(=O)C(F)(F)F)c2cc(Cl)c(C)c(C(=O)C(F)(F)F)c2)cc1C(=O)C(F)(F)F
InChIInChI=1S/C25H17Cl2F9O3/c1-11-16(21(38)24(31,32)33)7-13(9-18(11)26)15(5-3-4-6-20(37)23(28,29)30)14-8-17(12(2)19(27)10-14)22(39)25(34,35)36/h5,7-10H,3-4,6H2,1-2H3
InChIKeyJZGKDHQHBKMCII-UHFFFAOYSA-N
MW607.30 g/mol
LogP8.83
Rot. Bonds8

About 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one

7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one (PubChem CID 20590779) has the molecular formula C25H17Cl2F9O3 and a molecular weight of 607.30 g/mol. Its IUPAC name is 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one.

Molecular Properties

Compound Name7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one
PubChem CID20590779
Molecular FormulaC25H17Cl2F9O3
Molecular Weight607.30 g/mol
Exact Mass606.04
IUPAC Name7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one
SMILESCc1c(Cl)cc(C(=CCCCC(=O)C(F)(F)F)c2cc(Cl)c(C)c(C(=O)C(F)(F)F)c2)cc1C(=O)C(F)(F)F
InChIInChI=1S/C25H17Cl2F9O3/c1-11-16(21(38)24(31,32)33)7-13(9-18(11)26)15(5-3-4-6-20(37)23(28,29)30)14-8-17(12(2)19(27)10-14)22(39)25(34,35)36/h5,7-10H,3-4,6H2,1-2H3
InChIKeyJZGKDHQHBKMCII-UHFFFAOYSA-N
XLogP8.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.30
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one?
The IUPAC name of 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one (CID 20590779) is 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one.
What is the SMILES notation for 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one?
The canonical SMILES for 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one is Cc1c(Cl)cc(C(=CCCCC(=O)C(F)(F)F)c2cc(Cl)c(C)c(C(=O)C(F)(F)F)c2)cc1C(=O)C(F)(F)F.
What is the InChIKey of 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one?
The InChIKey is JZGKDHQHBKMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F9O3/c1-11-16(21(38)24(31,32)33)7-13(9-18(11)26)15(5-3-4-6-20(37)23(28,29)30)14-8-17(12(2)19(27)10-14)22(39)25(34,35)36/h5,7-10H,3-4,6H2,1-2H3.
What are the key properties of 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one?
7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one has a molecular weight of 607.30 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis[3-chloro-4-methyl-5-(2,2,2-trifluoroacetyl)phenyl]-1,1,1-trifluorohept-6-en-2-one is sourced from PubChem (CID 20590779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).