[3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate

C13H18F3NO3S — CID 173006917

IUPAC[3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate
SMILESCC(C)(C)C(COS(N)(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3S/c1-12(2,3)11(8-20-21(17,18)19)9-5-4-6-10(7-9)13(14,15)16/h4-7,11H,8H2,1-3H3,(H2,17,18,19)
InChIKeyUYUCXRLMILUCMF-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.06
Rot. Bonds4

About [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate

[3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate (PubChem CID 173006917) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate.

Molecular Properties

Compound Name[3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate
PubChem CID173006917
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name[3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate
SMILESCC(C)(C)C(COS(N)(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3S/c1-12(2,3)11(8-20-21(17,18)19)9-5-4-6-10(7-9)13(14,15)16/h4-7,11H,8H2,1-3H3,(H2,17,18,19)
InChIKeyUYUCXRLMILUCMF-UHFFFAOYSA-N
XLogP3.06
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N,3,3-tetramethyl-2-[3-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 173006835
2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850671
(4S)-4-[3-(trifluoromethyl)phenyl]pentane-2-sulfonamide
CID 164942055
2-methyl-4-[3-(trifluoromethyl)phenyl]pentan-3-amine
CID 79298392
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 64646267
2-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 166520305
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
CID 12697049
O-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 10899748
(1R)-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 170986461
2-amino-N,N-dimethyl-2-[3-(trifluoromethyl)phenyl]ethanesulfonamide;hydrochloride
CID 130332257
N-ethyl-2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850631

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate?
The IUPAC name of [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate (CID 173006917) is [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate.
What is the SMILES notation for [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate?
The canonical SMILES for [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate is CC(C)(C)C(COS(N)(=O)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate?
The InChIKey is UYUCXRLMILUCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-12(2,3)11(8-20-21(17,18)19)9-5-4-6-10(7-9)13(14,15)16/h4-7,11H,8H2,1-3H3,(H2,17,18,19).
What are the key properties of [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate?
[3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate has a molecular weight of 325.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2-[3-(trifluoromethyl)phenyl]butyl] sulfamate is sourced from PubChem (CID 173006917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).