[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone

C14H13ClFNOS — CID 81105163

IUPAC[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCC(CCl)C1
InChIInChI=1S/C14H13ClFNOS/c15-7-9-3-4-17(8-9)14(18)13-5-10-1-2-11(16)6-12(10)19-13/h1-2,5-6,9H,3-4,7-8H2
InChIKeyBTFICPADTLQEAV-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.74
Rot. Bonds2

About [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone

[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 81105163) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID81105163
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC Name[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCC(CCl)C1
InChIInChI=1S/C14H13ClFNOS/c15-7-9-3-4-17(8-9)14(18)13-5-10-1-2-11(16)6-12(10)19-13/h1-2,5-6,9H,3-4,7-8H2
InChIKeyBTFICPADTLQEAV-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81104825
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78986209
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-3-carbothioamide
CID 81115576
4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 81115536
4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carbonitrile
CID 78945682
(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81104737
2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 79076647
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 119636905
[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105096
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 78979821

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone (CID 81105163) is [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1cc2ccc(F)cc2s1)N1CCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is BTFICPADTLQEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c15-7-9-3-4-17(8-9)14(18)13-5-10-1-2-11(16)6-12(10)19-13/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 297.78 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 81105163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).