2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide

C12H22F2N2O — CID 100701582

IUPAC2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
SMILESC[C@H]1CCCN(CCCCNC(=O)C(F)F)C1
InChIInChI=1S/C12H22F2N2O/c1-10-5-4-8-16(9-10)7-3-2-6-15-12(17)11(13)14/h10-11H,2-9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyPPEFBDSNTQYAKD-JTQLQIEISA-N
MW248.32 g/mol
LogP1.88
Rot. Bonds6

About 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide

2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide (PubChem CID 100701582) has the molecular formula C12H22F2N2O and a molecular weight of 248.32 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
PubChem CID100701582
Molecular FormulaC12H22F2N2O
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
SMILESC[C@H]1CCCN(CCCCNC(=O)C(F)F)C1
InChIInChI=1S/C12H22F2N2O/c1-10-5-4-8-16(9-10)7-3-2-6-15-12(17)11(13)14/h10-11H,2-9H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyPPEFBDSNTQYAKD-JTQLQIEISA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride
CID 119852698
(2S)-2-amino-4-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]pentanamide
CID 119852727
1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 86998859
(2S)-2-amino-4-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]pentanamide
CID 126505031
2,2-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 94119599
N',3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111143864
2-(3-fluorophenoxy)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide
CID 86990889
4-amino-3-methoxy-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide
CID 120595508
(2R)-2-amino-N-[2-(3-methylpiperidin-1-yl)ethyl]propanamide;dihydrochloride
CID 119851018
N-ethyl-4-(3-methylpiperidin-1-yl)butan-1-amine
CID 62437965
1-heptyl-3-methylpiperidine;methanesulfonic acid
CID 175583555
5,5-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]hexanamide
CID 86889175

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide (CID 100701582) is 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide is C[C@H]1CCCN(CCCCNC(=O)C(F)F)C1.
What is the InChIKey of 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide?
The InChIKey is PPEFBDSNTQYAKD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22F2N2O/c1-10-5-4-8-16(9-10)7-3-2-6-15-12(17)11(13)14/h10-11H,2-9H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide?
2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide has a molecular weight of 248.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide is sourced from PubChem (CID 100701582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).