4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C34H47BrF6N4O4S2 — CID 158006108

IUPAC4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCCC(F)(F)F)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.FC(F)(F)CCCBr
InChIInChI=1S/C17H23F3N2O2S.C13H18N2O2S.C4H6BrF3/c1-16(12-5-3-6-13(9-12)21-25(2,23)24)14-10-22(11-15(14)16)8-4-7-17(18,19)20;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;5-3-1-2-4(6,7)8/h3,5-6,9,14-15,21H,4,7-8,10-11H2,1-2H3;3-6,11-12,14-15H,7-8H2,1-2H3;1-3H2
InChIKeyFEHVVBCWCLVYHX-UHFFFAOYSA-N
MW833.80 g/mol
LogP7.11
Rot. Bonds11

About 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 158006108) has the molecular formula C34H47BrF6N4O4S2 and a molecular weight of 833.80 g/mol. Its IUPAC name is 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID158006108
Molecular FormulaC34H47BrF6N4O4S2
Molecular Weight833.80 g/mol
Exact Mass832.21
IUPAC Name4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCCC(F)(F)F)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.FC(F)(F)CCCBr
InChIInChI=1S/C17H23F3N2O2S.C13H18N2O2S.C4H6BrF3/c1-16(12-5-3-6-13(9-12)21-25(2,23)24)14-10-22(11-15(14)16)8-4-7-17(18,19)20;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;5-3-1-2-4(6,7)8/h3,5-6,9,14-15,21H,4,7-8,10-11H2,1-2H3;3-6,11-12,14-15H,7-8H2,1-2H3;1-3H2
InChIKeyFEHVVBCWCLVYHX-UHFFFAOYSA-N
XLogP7.11
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.80
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 158006108) is 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCCC(F)(F)F)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.FC(F)(F)CCCBr.
What is the InChIKey of 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is FEHVVBCWCLVYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2S.C13H18N2O2S.C4H6BrF3/c1-16(12-5-3-6-13(9-12)21-25(2,23)24)14-10-22(11-15(14)16)8-4-7-17(18,19)20;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;5-3-1-2-4(6,7)8/h3,5-6,9,14-15,21H,4,7-8,10-11H2,1-2H3;3-6,11-12,14-15H,7-8H2,1-2H3;1-3H2.
What are the key properties of 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 833.80 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,1-trifluorobutane;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;N-[3-[6-methyl-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 158006108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).