[2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate

C11H14F3NO3S — CID 24761732

IUPAC[2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate
SMILESCC(COS(N)(=O)=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO3S/c1-8(7-18-19(15,16)17)6-9-2-4-10(5-3-9)11(12,13)14/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
InChIKeyASYNBADTLMXIFZ-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.10
Rot. Bonds5

About [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate

[2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate (PubChem CID 24761732) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate.

Molecular Properties

Compound Name[2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate
PubChem CID24761732
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name[2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate
SMILESCC(COS(N)(=O)=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO3S/c1-8(7-18-19(15,16)17)6-9-2-4-10(5-3-9)11(12,13)14/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
InChIKeyASYNBADTLMXIFZ-UHFFFAOYSA-N
XLogP2.10
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate?
The IUPAC name of [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate (CID 24761732) is [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate.
What is the SMILES notation for [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate?
The canonical SMILES for [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate is CC(COS(N)(=O)=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate?
The InChIKey is ASYNBADTLMXIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-8(7-18-19(15,16)17)6-9-2-4-10(5-3-9)11(12,13)14/h2-5,8H,6-7H2,1H3,(H2,15,16,17).
What are the key properties of [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate?
[2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate has a molecular weight of 297.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] sulfamate is sourced from PubChem (CID 24761732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).