1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C16H17ClF3NO3 — CID 87177676

IUPAC1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(OCCCCl)cc1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H17ClF3NO3/c17-8-2-10-24-12-6-4-11(5-7-12)14(22)13-3-1-9-21(13)15(23)16(18,19)20/h4-7,13H,1-3,8-10H2
InChIKeyNOGPTAHENKLTHA-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.43
Rot. Bonds6

About 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87177676) has the molecular formula C16H17ClF3NO3 and a molecular weight of 363.76 g/mol. Its IUPAC name is 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID87177676
Molecular FormulaC16H17ClF3NO3
Molecular Weight363.76 g/mol
Exact Mass363.08
IUPAC Name1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(OCCCCl)cc1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H17ClF3NO3/c17-8-2-10-24-12-6-4-11(5-7-12)14(22)13-3-1-9-21(13)15(23)16(18,19)20/h4-7,13H,1-3,8-10H2
InChIKeyNOGPTAHENKLTHA-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18354764
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 110343966
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
1-[2-(4-ethylbenzoyl)pyrrolidin-1-yl]ethanone
CID 82118292
ethyl 2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 19772086
[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 11960425
1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600518
2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110343907
4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
CID 166176353
2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 162580256

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 87177676) is 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is O=C(c1ccc(OCCCCl)cc1)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is NOGPTAHENKLTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO3/c17-8-2-10-24-12-6-4-11(5-7-12)14(22)13-3-1-9-21(13)15(23)16(18,19)20/h4-7,13H,1-3,8-10H2.
What are the key properties of 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 363.76 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-chloropropoxy)benzoyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87177676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).