3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one

C11H8ClF5O2 — CID 134626055

IUPAC3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCl)c1cc(OC(F)(F)F)cc(C(F)F)c1
InChIInChI=1S/C11H8ClF5O2/c12-2-1-9(18)6-3-7(10(13)14)5-8(4-6)19-11(15,16)17/h3-5,10H,1-2H2
InChIKeyOKPFLEUNXMTTMI-UHFFFAOYSA-N
MW302.63 g/mol
LogP4.33
Rot. Bonds5

About 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one

3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134626055) has the molecular formula C11H8ClF5O2 and a molecular weight of 302.63 g/mol. Its IUPAC name is 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134626055
Molecular FormulaC11H8ClF5O2
Molecular Weight302.63 g/mol
Exact Mass302.01
IUPAC Name3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCl)c1cc(OC(F)(F)F)cc(C(F)F)c1
InChIInChI=1S/C11H8ClF5O2/c12-2-1-9(18)6-3-7(10(13)14)5-8(4-6)19-11(15,16)17/h3-5,10H,1-2H2
InChIKeyOKPFLEUNXMTTMI-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134622513
3-chloro-1-[3-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134626110
1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 118813258
3-chloro-1-[3-(difluoromethyl)-5-hydroxyphenyl]propan-1-one
CID 134626058
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625807
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134638540
1-(difluoromethyl)-3-iodo-5-(trifluoromethoxy)benzene
CID 170998806
ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate
CID 170998956
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one (CID 134626055) is 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCCl)c1cc(OC(F)(F)F)cc(C(F)F)c1.
What is the InChIKey of 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is OKPFLEUNXMTTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF5O2/c12-2-1-9(18)6-3-7(10(13)14)5-8(4-6)19-11(15,16)17/h3-5,10H,1-2H2.
What are the key properties of 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one?
3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 302.63 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134626055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).