1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one

C12H14ClFO — CID 138723380

IUPAC1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(Cl)cc(C(C)(C)F)c1
InChIInChI=1S/C12H14ClFO/c1-8(15)4-9-5-10(12(2,3)14)7-11(13)6-9/h5-7H,4H2,1-3H3
InChIKeyMLNPPQNFHWOJKS-UHFFFAOYSA-N
MW228.69 g/mol
LogP3.68
Rot. Bonds3

About 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one

1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one (PubChem CID 138723380) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one
PubChem CID138723380
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(Cl)cc(C(C)(C)F)c1
InChIInChI=1S/C12H14ClFO/c1-8(15)4-9-5-10(12(2,3)14)7-11(13)6-9/h5-7H,4H2,1-3H3
InChIKeyMLNPPQNFHWOJKS-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one (CID 138723380) is 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one is CC(=O)Cc1cc(Cl)cc(C(C)(C)F)c1.
What is the InChIKey of 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one?
The InChIKey is MLNPPQNFHWOJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-8(15)4-9-5-10(12(2,3)14)7-11(13)6-9/h5-7H,4H2,1-3H3.
What are the key properties of 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one?
1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one has a molecular weight of 228.69 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 138723380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).