N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide

C11H19BrF3NO2S — CID 106136190

IUPACN-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1CCC(Br)CC1
InChIInChI=1S/C11H19BrF3NO2S/c12-10-4-2-9(3-5-10)8-16-19(17,18)7-1-6-11(13,14)15/h9-10,16H,1-8H2
InChIKeyYEVPXJLEGHDCIL-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.20
Rot. Bonds6

About N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 106136190) has the molecular formula C11H19BrF3NO2S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID106136190
Molecular FormulaC11H19BrF3NO2S
Molecular Weight366.24 g/mol
Exact Mass365.03
IUPAC NameN-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1CCC(Br)CC1
InChIInChI=1S/C11H19BrF3NO2S/c12-10-4-2-9(3-5-10)8-16-19(17,18)7-1-6-11(13,14)15/h9-10,16H,1-8H2
InChIKeyYEVPXJLEGHDCIL-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclohexylethyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 18360967
N-(2-bromoethyl)-1-(4-fluorocyclohexyl)methanesulfonamide
CID 123680333
N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83057948
N-[(2-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058116
N-[[2-(bromomethyl)cyclopentyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058945
N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83059123
N-[(2-bromocyclopentyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83060154
N-[[1-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 103969973
N-[(3-bromocyclohexyl)methyl]-1,1-difluoromethanesulfonamide
CID 106135902
N-[(3-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 106135946
N-[(4-bromocyclohexyl)methyl]-1,1-difluoromethanesulfonamide
CID 106136161
N-(2-bromo-3-ethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106288626

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 106136190) is N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCC1CCC(Br)CC1.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is YEVPXJLEGHDCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO2S/c12-10-4-2-9(3-5-10)8-16-19(17,18)7-1-6-11(13,14)15/h9-10,16H,1-8H2.
What are the key properties of N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 366.24 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 106136190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).