2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide

C14H29F2NO3S — CID 18735450

IUPAC2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide
SMILESCC(C)N(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F
InChIInChI=1S/C14H29F2NO3S/c1-12(2)17(8-7-13(3,4)5)21(18,19)10-9-20-11-14(6,15)16/h12H,7-11H2,1-6H3
InChIKeyOVPRAACFPSIVOS-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.13
Rot. Bonds9

About 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide

2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide (PubChem CID 18735450) has the molecular formula C14H29F2NO3S and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide.

Molecular Properties

Compound Name2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide
PubChem CID18735450
Molecular FormulaC14H29F2NO3S
Molecular Weight329.45 g/mol
Exact Mass329.18
IUPAC Name2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide
SMILESCC(C)N(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F
InChIInChI=1S/C14H29F2NO3S/c1-12(2)17(8-7-13(3,4)5)21(18,19)10-9-20-11-14(6,15)16/h12H,7-11H2,1-6H3
InChIKeyOVPRAACFPSIVOS-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)ethanesulfonamide
CID 18735448
2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)ethanesulfonamide
CID 18735449
2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propylethanesulfonamide
CID 18735451
N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propylethanesulfonamide
CID 18735740
N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-(2-methoxyethyl)propane-1-sulfonamide
CID 18735742
N-(3,3-dimethylbutyl)-2,2,3,3,3-pentafluoro-N-propan-2-ylpropane-1-sulfonamide
CID 18735744
N-(3,3-dimethylbutyl)-3,3,3-trifluoro-N-(2-methoxyethyl)propane-1-sulfonamide
CID 18735752
N-(3,3-dimethylbutyl)-3,3,3-trifluoro-N-propan-2-ylpropane-1-sulfonamide
CID 18735754
N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
CID 18735806
N-(3,3-dimethylbutyl)-N-(2-methoxyethyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
CID 18735807
N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxy)ethanesulfonamide
CID 18735819
N-(3,3-dimethylbutyl)-N-(2-methylpropyl)-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonamide
CID 18735820

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide?
The IUPAC name of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide (CID 18735450) is 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide.
What is the SMILES notation for 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide?
The canonical SMILES for 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide is CC(C)N(CCC(C)(C)C)S(=O)(=O)CCOCC(C)(F)F.
What is the InChIKey of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide?
The InChIKey is OVPRAACFPSIVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2NO3S/c1-12(2)17(8-7-13(3,4)5)21(18,19)10-9-20-11-14(6,15)16/h12H,7-11H2,1-6H3.
What are the key properties of 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide?
2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide has a molecular weight of 329.45 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropoxy)-N-(3,3-dimethylbutyl)-N-propan-2-ylethanesulfonamide is sourced from PubChem (CID 18735450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).