1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone

C11H19F2NO — CID 163956935

IUPAC1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](CCCC(F)F)CCN1
InChIInChI=1S/C11H19F2NO/c1-8(15)10-7-9(5-6-14-10)3-2-4-11(12)13/h9-11,14H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeySEEMKYBRMCPGJY-ZJUUUORDSA-N
MW219.27 g/mol
LogP2.38
Rot. Bonds5

About 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone

1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone (PubChem CID 163956935) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone
PubChem CID163956935
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](CCCC(F)F)CCN1
InChIInChI=1S/C11H19F2NO/c1-8(15)10-7-9(5-6-14-10)3-2-4-11(12)13/h9-11,14H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeySEEMKYBRMCPGJY-ZJUUUORDSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-cyclohexyl-3-(methylamino)butan-2-one
CID 59960224
3-Methyl-1-(piperidin-2-yl)butan-2-one
CID 79536820
8-Amino-1,1,1-trifluoro-3-(pentylamino)octan-2-one
CID 57178177
(1S)-1-(4,4-difluorocyclohexyl)-1-(methylamino)propan-2-one
CID 59115403
1-[1-(Ethylamino)-4,4-difluorocyclohexyl]propan-1-one
CID 68345381
3-Amino-1,1,1-trifluoro-3-piperidin-4-ylpropan-2-one
CID 69199406
2-(Ethylamino)-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one
CID 89317351
2,2-Dimethyl-1-[3-(trifluoromethyl)piperidin-2-yl]propan-1-one
CID 121368340
1-[3-(Trifluoromethyl)piperidin-2-yl]ethanone
CID 121371166
7,7,7-Trifluoro-2-methyl-4-(propan-2-ylamino)heptan-3-one
CID 130433887
7,7,7-Trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 130433914
2-Ethyl-1-[1-(2,2,2-trifluoroethylamino)cyclopropyl]hexan-1-one
CID 130457348

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone (CID 163956935) is 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone is CC(=O)[C@@H]1C[C@H](CCCC(F)F)CCN1.
What is the InChIKey of 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone?
The InChIKey is SEEMKYBRMCPGJY-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-8(15)10-7-9(5-6-14-10)3-2-4-11(12)13/h9-11,14H,2-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone?
1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone has a molecular weight of 219.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(4,4-difluorobutyl)piperidin-2-yl]ethanone is sourced from PubChem (CID 163956935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).