1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene

C12H12ClF3O — CID 79593116

IUPAC1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene
SMILESCC(=CCCCl)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H12ClF3O/c1-9(4-3-7-13)10-5-2-6-11(8-10)17-12(14,15)16/h2,4-6,8H,3,7H2,1H3
InChIKeyZUSRDMLWWPRZGZ-UHFFFAOYSA-N
MW264.67 g/mol
LogP4.62
Rot. Bonds4

About 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene

1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene (PubChem CID 79593116) has the molecular formula C12H12ClF3O and a molecular weight of 264.67 g/mol. Its IUPAC name is 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene
PubChem CID79593116
Molecular FormulaC12H12ClF3O
Molecular Weight264.67 g/mol
Exact Mass264.05
IUPAC Name1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene
SMILESCC(=CCCCl)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H12ClF3O/c1-9(4-3-7-13)10-5-2-6-11(8-10)17-12(14,15)16/h2,4-6,8H,3,7H2,1H3
InChIKeyZUSRDMLWWPRZGZ-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(trifluoromethoxy)phenyl]pent-3-enyl]cyclopropanamine
CID 79598631
1-(5-chloropent-2-en-2-yl)-3-methylbenzene
CID 79002012
1-(1-methoxyprop-1-enyl)-3-(trifluoromethoxy)benzene
CID 67275117
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 146008195
1-[(E)-3-chloroprop-1-enyl]-3-(trifluoromethoxy)benzene
CID 18930258
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
(2R)-2-ethyl-2-[1-[3-(trifluoromethoxy)phenyl]ethenyl]oxirane
CID 88931519
3-[4-(trifluoromethoxy)phenyl]but-2-en-1-amine
CID 76997280
(E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile
CID 87070148

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene (CID 79593116) is 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene is CC(=CCCCl)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene?
The InChIKey is ZUSRDMLWWPRZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O/c1-9(4-3-7-13)10-5-2-6-11(8-10)17-12(14,15)16/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene?
1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene has a molecular weight of 264.67 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 79593116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).