[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone

C13H15ClFNO2 — CID 114801111

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)ccc1O)N1CCC(CCCl)C1
InChIInChI=1S/C13H15ClFNO2/c14-5-3-9-4-6-16(8-9)13(18)11-7-10(15)1-2-12(11)17/h1-2,7,9,17H,3-6,8H2
InChIKeyOHHPPDYKBFPYCY-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.62
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone (PubChem CID 114801111) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
PubChem CID114801111
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)ccc1O)N1CCC(CCCl)C1
InChIInChI=1S/C13H15ClFNO2/c14-5-3-9-4-6-16(8-9)13(18)11-7-10(15)1-2-12(11)17/h1-2,7,9,17H,3-6,8H2
InChIKeyOHHPPDYKBFPYCY-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-fluorophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801371
[3-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299541
[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299572
3-[1-(5-fluoro-2-hydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 115298494
(4-chloropiperidin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299535
(5-fluoro-2-hydroxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 115299319
[3-(aminomethyl)azetidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299657
[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 114801193
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 114801108
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 114801323
[3-(dimethylamino)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79881812
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone (CID 114801111) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone is O=C(c1cc(F)ccc1O)N1CCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone?
The InChIKey is OHHPPDYKBFPYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-5-3-9-4-6-16(8-9)13(18)11-7-10(15)1-2-12(11)17/h1-2,7,9,17H,3-6,8H2.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone has a molecular weight of 271.72 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone is sourced from PubChem (CID 114801111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).