7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one

C14H16ClF3O2 — CID 24726789

IUPAC7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
SMILESO=C(CCCCCCCl)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H16ClF3O2/c15-9-4-2-1-3-8-13(19)11-6-5-7-12(10-11)20-14(16,17)18/h5-7,10H,1-4,8-9H2
InChIKeyNXFVSZQSFOEZBN-UHFFFAOYSA-N
MW308.73 g/mol
LogP4.96
Rot. Bonds8

About 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one

7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one (PubChem CID 24726789) has the molecular formula C14H16ClF3O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one.

Molecular Properties

Compound Name7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
PubChem CID24726789
Molecular FormulaC14H16ClF3O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Name7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
SMILESO=C(CCCCCCCl)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H16ClF3O2/c15-9-4-2-1-3-8-13(19)11-6-5-7-12(10-11)20-14(16,17)18/h5-7,10H,1-4,8-9H2
InChIKeyNXFVSZQSFOEZBN-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 63411353
7-chloro-1-(3-chlorophenyl)heptan-1-one
CID 24723859
3-(7-chloroheptanoyl)benzonitrile
CID 24726806
3-(furan-2-yl)-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 105098497
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146009203
1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
CID 115792223
2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971356
2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 86632013
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
2-cyclohexyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971407

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one?
The IUPAC name of 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one (CID 24726789) is 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one.
What is the SMILES notation for 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one?
The canonical SMILES for 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one is O=C(CCCCCCCl)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one?
The InChIKey is NXFVSZQSFOEZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3O2/c15-9-4-2-1-3-8-13(19)11-6-5-7-12(10-11)20-14(16,17)18/h5-7,10H,1-4,8-9H2.
What are the key properties of 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one?
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one has a molecular weight of 308.73 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one is sourced from PubChem (CID 24726789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).