(Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one

C14H14BrF3O — CID 10735493

IUPAC(Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one
SMILESO=C(CCC/C=C\CBr)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14BrF3O/c15-10-4-2-1-3-5-13(19)11-6-8-12(9-7-11)14(16,17)18/h2,4,6-9H,1,3,5,10H2/b4-2-
InChIKeyCEHXAGNSGCMVAX-RQOWECAXSA-N
MW335.16 g/mol
LogP5.01
Rot. Bonds6

About (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one

(Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one (PubChem CID 10735493) has the molecular formula C14H14BrF3O and a molecular weight of 335.16 g/mol. Its IUPAC name is (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one.

Molecular Properties

Compound Name(Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one
PubChem CID10735493
Molecular FormulaC14H14BrF3O
Molecular Weight335.16 g/mol
Exact Mass334.02
IUPAC Name(Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one
SMILESO=C(CCC/C=C\CBr)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14BrF3O/c15-10-4-2-1-3-5-13(19)11-6-8-12(9-7-11)14(16,17)18/h2,4,6-9H,1,3,5,10H2/b4-2-
InChIKeyCEHXAGNSGCMVAX-RQOWECAXSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.16
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
1-(4-tert-butylphenyl)hex-5-en-1-one
CID 114974758
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one
CID 177394657

Frequently Asked Questions

What is the IUPAC name of (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one?
The IUPAC name of (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one (CID 10735493) is (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one.
What is the SMILES notation for (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one?
The canonical SMILES for (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one is O=C(CCC/C=C\CBr)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one?
The InChIKey is CEHXAGNSGCMVAX-RQOWECAXSA-N. The full InChI is InChI=1S/C14H14BrF3O/c15-10-4-2-1-3-5-13(19)11-6-8-12(9-7-11)14(16,17)18/h2,4,6-9H,1,3,5,10H2/b4-2-.
What are the key properties of (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one?
(Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one has a molecular weight of 335.16 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-bromo-1-[4-(trifluoromethyl)phenyl]hept-5-en-1-one is sourced from PubChem (CID 10735493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).