2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone

C14H14ClF4NO — CID 115350534

IUPAC2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone
SMILESO=C(C(Cl)c1cc(F)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H14ClF4NO/c15-12(13(21)20-4-2-1-3-5-20)9-6-10(14(17,18)19)8-11(16)7-9/h6-8,12H,1-5H2
InChIKeyGXESUPWOCCTZKB-UHFFFAOYSA-N
MW323.72 g/mol
LogP4.14
Rot. Bonds2

About 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone

2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone (PubChem CID 115350534) has the molecular formula C14H14ClF4NO and a molecular weight of 323.72 g/mol. Its IUPAC name is 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone
PubChem CID115350534
Molecular FormulaC14H14ClF4NO
Molecular Weight323.72 g/mol
Exact Mass323.07
IUPAC Name2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone
SMILESO=C(C(Cl)c1cc(F)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H14ClF4NO/c15-12(13(21)20-4-2-1-3-5-20)9-6-10(14(17,18)19)8-11(16)7-9/h6-8,12H,1-5H2
InChIKeyGXESUPWOCCTZKB-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 54.14
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

2-chloro-2-(3,5-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 62225924
methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 124563395
2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone
CID 62226867
2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 62224994
2-chloro-1-piperidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105193
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
CID 115350528
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963
2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 62226493
[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 66720623
2-cyclopropyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
CID 175668568
2-chloro-1-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105192
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methylpiperidine-1-carboxamide
CID 89088714

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone (CID 115350534) is 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone is O=C(C(Cl)c1cc(F)cc(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone?
The InChIKey is GXESUPWOCCTZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF4NO/c15-12(13(21)20-4-2-1-3-5-20)9-6-10(14(17,18)19)8-11(16)7-9/h6-8,12H,1-5H2.
What are the key properties of 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone?
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone has a molecular weight of 323.72 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 115350534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).