[4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone

C14H22ClF2NO — CID 114226677

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
SMILESCC(Cl)C1CCN(C(=O)C2CCCC(F)(F)C2)CC1
InChIInChI=1S/C14H22ClF2NO/c1-10(15)11-4-7-18(8-5-11)13(19)12-3-2-6-14(16,17)9-12/h10-12H,2-9H2,1H3
InChIKeyJWUONYXHBBBAJW-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.68
Rot. Bonds2

About [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone

[4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone (PubChem CID 114226677) has the molecular formula C14H22ClF2NO and a molecular weight of 293.78 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
PubChem CID114226677
Molecular FormulaC14H22ClF2NO
Molecular Weight293.78 g/mol
Exact Mass293.14
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
SMILESCC(Cl)C1CCN(C(=O)C2CCCC(F)(F)C2)CC1
InChIInChI=1S/C14H22ClF2NO/c1-10(15)11-4-7-18(8-5-11)13(19)12-3-2-6-14(16,17)9-12/h10-12H,2-9H2,1H3
InChIKeyJWUONYXHBBBAJW-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.68
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

(3,3-difluorocyclohexyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 114226093
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226669
cycloheptyl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 155764605
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone
CID 114226504
(3,3-difluorocyclobutyl)-piperidin-1-ylmethanone
CID 131196465
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3,3-difluorocyclopentyl)methanone
CID 114226111
(3,3-difluorocyclopentyl)-(3-fluoro-4-propan-2-ylpyrrolidin-1-yl)methanone
CID 153329609
2-chloro-1-(3,3-difluorocyclohexyl)ethanone
CID 130487880
1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one
CID 130484741
ethyl 1-(3,3-difluorocyclopentanecarbonyl)-4-hydroxypiperidine-4-carboxylate
CID 136539242
1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838853
N-ethoxy-3,3-difluorocyclohexane-1-carboxamide
CID 130487784

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone (CID 114226677) is [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone is CC(Cl)C1CCN(C(=O)C2CCCC(F)(F)C2)CC1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
The InChIKey is JWUONYXHBBBAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClF2NO/c1-10(15)11-4-7-18(8-5-11)13(19)12-3-2-6-14(16,17)9-12/h10-12H,2-9H2,1H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone has a molecular weight of 293.78 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone is sourced from PubChem (CID 114226677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).