(4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone

C12H19F2NO — CID 67953860

IUPAC(4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H19F2NO/c1-9-3-2-8-15(9)11(16)10-4-6-12(13,14)7-5-10/h9-10H,2-8H2,1H3
InChIKeyWLPCMGROOHUSQX-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.82
Rot. Bonds1

About (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone

(4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 67953860) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone
PubChem CID67953860
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name(4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H19F2NO/c1-9-3-2-8-15(9)11(16)10-4-6-12(13,14)7-5-10/h9-10H,2-8H2,1H3
InChIKeyWLPCMGROOHUSQX-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone (CID 67953860) is (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is WLPCMGROOHUSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-9-3-2-8-15(9)11(16)10-4-6-12(13,14)7-5-10/h9-10H,2-8H2,1H3.
What are the key properties of (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone?
(4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 231.29 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 67953860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).