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

C9H11ClF3NO2 — CID 130287985

IUPAC1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride
SMILESO=C(Cl)C1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C9H11ClF3NO2/c10-8(16)6-1-3-14(4-2-6)7(15)5-9(11,12)13/h6H,1-5H2
InChIKeyPYVSYCVAQNIHCQ-UHFFFAOYSA-N
MW257.64 g/mol
LogP1.94
Rot. Bonds2

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

1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride (PubChem CID 130287985) has the molecular formula C9H11ClF3NO2 and a molecular weight of 257.64 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride
PubChem CID130287985
Molecular FormulaC9H11ClF3NO2
Molecular Weight257.64 g/mol
Exact Mass257.04
IUPAC Name1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride
SMILESO=C(Cl)C1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C9H11ClF3NO2/c10-8(16)6-1-3-14(4-2-6)7(15)5-9(11,12)13/h6H,1-5H2
InChIKeyPYVSYCVAQNIHCQ-UHFFFAOYSA-N
XLogP1.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 51.94
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-Acetylpiperidine-4-carbonyl chloride
CID 100950
1-Formylpiperidine-4-carbonyl chloride
CID 13224256
1-(Trifluoroacetyl)piperidine-4-carbonyl chloride
CID 11085989
1-(2-Fluoroacetyl)piperidine-4-carbonyl chloride
CID 58282561
1-(3,3,3-Trifluoropropyl)piperidine-4-carbonyl chloride
CID 59333934
Ethane;1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl chloride
CID 90818476
1-[4-(2-Chloroacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 39359380
4-Chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 63308031
1-[4-(Chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 63397901
4-Chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 65534444
5-Chloro-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 65534447
3-Chloro-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 65534836

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride?
The IUPAC name of 1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride (CID 130287985) is 1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride.
What is the SMILES notation for 1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride?
The canonical SMILES for 1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride is O=C(Cl)C1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride?
The InChIKey is PYVSYCVAQNIHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3NO2/c10-8(16)6-1-3-14(4-2-6)7(15)5-9(11,12)13/h6H,1-5H2.
What are the key properties of 1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride?
1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride has a molecular weight of 257.64 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropanoyl)piperidine-4-carbonyl chloride is sourced from PubChem (CID 130287985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).