2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate

C9H18F3NO3S — CID 140915631

IUPAC2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate
SMILESCC(C)COS(=O)(=O)NC(C(C)C)C(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-6(2)5-16-17(14,15)13-8(7(3)4)9(10,11)12/h6-8,13H,5H2,1-4H3
InChIKeyYFSVCSFJKYDNEY-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.08
Rot. Bonds6

About 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate

2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate (PubChem CID 140915631) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate.

Molecular Properties

Compound Name2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate
PubChem CID140915631
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate
SMILESCC(C)COS(=O)(=O)NC(C(C)C)C(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-6(2)5-16-17(14,15)13-8(7(3)4)9(10,11)12/h6-8,13H,5H2,1-4H3
InChIKeyYFSVCSFJKYDNEY-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-(1,1,1-trifluoropropan-2-yl)sulfamate
CID 130383019
1,1,1-trifluoro-3-methyl-N-(2-methylpropylsulfamoyl)butan-2-amine
CID 140915623
propyl N-(3-methylbutan-2-yl)sulfamate
CID 135234905

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate?
The IUPAC name of 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate (CID 140915631) is 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate.
What is the SMILES notation for 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate?
The canonical SMILES for 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate is CC(C)COS(=O)(=O)NC(C(C)C)C(F)(F)F.
What is the InChIKey of 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate?
The InChIKey is YFSVCSFJKYDNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3S/c1-6(2)5-16-17(14,15)13-8(7(3)4)9(10,11)12/h6-8,13H,5H2,1-4H3.
What are the key properties of 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate?
2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate has a molecular weight of 277.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(1,1,1-trifluoro-3-methylbutan-2-yl)sulfamate is sourced from PubChem (CID 140915631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).