1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride

C9H13ClF3NO — CID 59333934

IUPAC1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride
SMILESO=C(Cl)C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C9H13ClF3NO/c10-8(15)7-1-4-14(5-2-7)6-3-9(11,12)13/h7H,1-6H2
InChIKeyXHNZSBQBKZIXHF-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.42
Rot. Bonds3

About 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride

1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride (PubChem CID 59333934) has the molecular formula C9H13ClF3NO and a molecular weight of 243.66 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride
PubChem CID59333934
Molecular FormulaC9H13ClF3NO
Molecular Weight243.66 g/mol
Exact Mass243.06
IUPAC Name1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride
SMILESO=C(Cl)C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C9H13ClF3NO/c10-8(15)7-1-4-14(5-2-7)6-3-9(11,12)13/h7H,1-6H2
InChIKeyXHNZSBQBKZIXHF-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methylpiperidine-4-carbonyl chloride hydrochloride
CID 21956506
1-Methylpiperidine-4-carbonyl chloride
CID 436503
1-(Trifluoroacetyl)piperidine-4-carbonyl chloride
CID 11085989
4-Fluoro-1-methylpiperidine-4-carbonyl chloride
CID 21050390
1-(2-Fluoroacetyl)piperidine-4-carbonyl chloride
CID 58282561
Ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride
CID 90818476
1-(3,3,3-Trifluoropropanoyl)piperidine-4-carbonyl chloride
CID 130287985
1-Ethyl-4-fluoropiperidine-4-carbonyl chloride
CID 149297636
2-Fluoro-1-methylpiperidine-4-carbonyl chloride
CID 153837932
1-Methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride
CID 169075085
1-(Fluoromethyl)piperidine-4-carbonyl chloride
CID 174726081
2-Fluoro-2-(1-methylpiperidin-3-yl)acetyl chloride
CID 105447725

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride?
The IUPAC name of 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride (CID 59333934) is 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride is O=C(Cl)C1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride?
The InChIKey is XHNZSBQBKZIXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO/c10-8(15)7-1-4-14(5-2-7)6-3-9(11,12)13/h7H,1-6H2.
What are the key properties of 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride?
1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride has a molecular weight of 243.66 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)piperidine-4-carbonyl chloride is sourced from PubChem (CID 59333934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).