[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone

C13H20ClF2NO — CID 114226669

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
SMILESO=C(C1CCCC(F)(F)C1)N1CCC(CCCl)C1
InChIInChI=1S/C13H20ClF2NO/c14-6-3-10-4-7-17(9-10)12(18)11-2-1-5-13(15,16)8-11/h10-11H,1-9H2
InChIKeyNXBNTAXXQAWJGP-UHFFFAOYSA-N
MW279.76 g/mol
LogP3.29
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone (PubChem CID 114226669) has the molecular formula C13H20ClF2NO and a molecular weight of 279.76 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
PubChem CID114226669
Molecular FormulaC13H20ClF2NO
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
SMILESO=C(C1CCCC(F)(F)C1)N1CCC(CCCl)C1
InChIInChI=1S/C13H20ClF2NO/c14-6-3-10-4-7-17(9-10)12(18)11-2-1-5-13(15,16)8-11/h10-11H,1-9H2
InChIKeyNXBNTAXXQAWJGP-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone
CID 63395841
[3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 114801187
[4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226677
(3,3-difluorocyclohexyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 114226093
[3-(2-chloroethyl)pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 114801260
2-chloro-1-(3,3-difluorocyclohexyl)ethanone
CID 130487880
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
CID 114801292
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone
CID 114226504
1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
CID 114801099
[2-(aminomethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226481
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
[(3S)-3-aminopiperidin-1-yl]-(3,3-difluorocyclobutyl)methanone;hydrochloride
CID 166595294

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone (CID 114226669) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone is O=C(C1CCCC(F)(F)C1)N1CCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
The InChIKey is NXBNTAXXQAWJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF2NO/c14-6-3-10-4-7-17(9-10)12(18)11-2-1-5-13(15,16)8-11/h10-11H,1-9H2.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone has a molecular weight of 279.76 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone is sourced from PubChem (CID 114226669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).