2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one

C10H16ClF2NO — CID 121202485

IUPAC2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCC(C(C)(F)F)CC1
InChIInChI=1S/C10H16ClF2NO/c1-7(11)9(15)14-5-3-8(4-6-14)10(2,12)13/h7-8H,3-6H2,1-2H3
InChIKeyNSQZKJJBEOJRCV-UHFFFAOYSA-N
MW239.69 g/mol
LogP2.51
Rot. Bonds2

About 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one

2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one (PubChem CID 121202485) has the molecular formula C10H16ClF2NO and a molecular weight of 239.69 g/mol. Its IUPAC name is 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one
PubChem CID121202485
Molecular FormulaC10H16ClF2NO
Molecular Weight239.69 g/mol
Exact Mass239.09
IUPAC Name2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCC(C(C)(F)F)CC1
InChIInChI=1S/C10H16ClF2NO/c1-7(11)9(15)14-5-3-8(4-6-14)10(2,12)13/h7-8H,3-6H2,1-2H3
InChIKeyNSQZKJJBEOJRCV-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 52.51
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

2-chloro-1-(4-fluoropiperidin-1-yl)propan-1-one
CID 121200830
2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
CID 43585925
(2R)-2-chloro-1-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129410243
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 129497185
1-[(2R)-2-chloropropanoyl]piperidine-4-carbonitrile
CID 129322323
(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 129494463
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 121200995
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3273405
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
ethyl 1-[(2R)-2-chloropropanoyl]piperidine-4-carboxylate
CID 7063284

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one (CID 121202485) is 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one is CC(Cl)C(=O)N1CCC(C(C)(F)F)CC1.
What is the InChIKey of 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one?
The InChIKey is NSQZKJJBEOJRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClF2NO/c1-7(11)9(15)14-5-3-8(4-6-14)10(2,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one?
2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one has a molecular weight of 239.69 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 121202485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).