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

C14H26F5NO3S — CID 18735827

IUPACN-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide
SMILESCC(C)N(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H26F5NO3S/c1-11(2)20(7-6-12(3,4)5)24(21,22)9-8-23-10-13(15,16)14(17,18)19/h11H,6-10H2,1-5H3
InChIKeyKTNRWKIDQJTFTE-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.68
Rot. Bonds9

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

N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide (PubChem CID 18735827) has the molecular formula C14H26F5NO3S and a molecular weight of 383.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide
PubChem CID18735827
Molecular FormulaC14H26F5NO3S
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide
SMILESCC(C)N(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H26F5NO3S/c1-11(2)20(7-6-12(3,4)5)24(21,22)9-8-23-10-13(15,16)14(17,18)19/h11H,6-10H2,1-5H3
InChIKeyKTNRWKIDQJTFTE-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide (CID 18735827) is N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide is CC(C)N(CCC(C)(C)C)S(=O)(=O)CCOCC(F)(F)C(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide?
The InChIKey is KTNRWKIDQJTFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F5NO3S/c1-11(2)20(7-6-12(3,4)5)24(21,22)9-8-23-10-13(15,16)14(17,18)19/h11H,6-10H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide?
N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide has a molecular weight of 383.42 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-(2,2,3,3,3-pentafluoropropoxy)-N-propan-2-ylethanesulfonamide is sourced from PubChem (CID 18735827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).