3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one

C11H8ClF5O2 — CID 134625807

IUPAC3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCl)c1ccc(OC(F)(F)F)cc1C(F)F
InChIInChI=1S/C11H8ClF5O2/c12-4-3-9(18)7-2-1-6(19-11(15,16)17)5-8(7)10(13)14/h1-2,5,10H,3-4H2
InChIKeyIZPMJKBIVAAFCD-UHFFFAOYSA-N
MW302.63 g/mol
LogP4.33
Rot. Bonds5

About 3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one

3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134625807) has the molecular formula C11H8ClF5O2 and a molecular weight of 302.63 g/mol. Its IUPAC name is 3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134625807
Molecular FormulaC11H8ClF5O2
Molecular Weight302.63 g/mol
Exact Mass302.01
IUPAC Name3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCl)c1ccc(OC(F)(F)F)cc1C(F)F
InChIInChI=1S/C11H8ClF5O2/c12-4-3-9(18)7-2-1-6(19-11(15,16)17)5-8(7)10(13)14/h1-2,5,10H,3-4H2
InChIKeyIZPMJKBIVAAFCD-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

3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134638540
3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134626055
2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone
CID 170997940
3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
1-[5-bromo-2-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 134629389
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
2-chloro-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
CID 170998248
3-chloro-1-[3-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134626110
methyl 3-[2-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propanoate
CID 134634475
2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile
CID 171028572
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one (CID 134625807) is 3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCCl)c1ccc(OC(F)(F)F)cc1C(F)F.
What is the InChIKey of 3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is IZPMJKBIVAAFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF5O2/c12-4-3-9(18)7-2-1-6(19-11(15,16)17)5-8(7)10(13)14/h1-2,5,10H,3-4H2.
What are the key properties of 3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one?
3-chloro-1-[2-(difluoromethyl)-4-(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-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134625807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).