N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide

C12H21ClF3NO2S — CID 83058941

IUPACN-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1CCCCC1CCl
InChIInChI=1S/C12H21ClF3NO2S/c13-8-10-4-1-2-5-11(10)9-17-20(18,19)7-3-6-12(14,15)16/h10-11,17H,1-9H2
InChIKeyKNNCOCBNHOUQKP-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.29
Rot. Bonds7

About N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058941) has the molecular formula C12H21ClF3NO2S and a molecular weight of 335.82 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058941
Molecular FormulaC12H21ClF3NO2S
Molecular Weight335.82 g/mol
Exact Mass335.09
IUPAC NameN-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCC1CCCCC1CCl
InChIInChI=1S/C12H21ClF3NO2S/c13-8-10-4-1-2-5-11(10)9-17-20(18,19)7-3-6-12(14,15)16/h10-11,17H,1-9H2
InChIKeyKNNCOCBNHOUQKP-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.29
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

3-chloro-N-[4-(trifluoromethyl)cyclohexyl]propane-1-sulfonamide
CID 54877703
3-chloro-N-[2-(trifluoromethyl)cyclohexyl]propane-1-sulfonamide
CID 54877704
3-chloro-N-[3-(trifluoromethyl)cyclohexyl]propane-1-sulfonamide
CID 54877819
N-[(2-chlorocyclohexyl)methyl]-1,1-difluoromethanesulfonamide
CID 65032587
N-[[2-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide
CID 65904794
3-chloro-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propane-1-sulfonamide
CID 79585235
3-chloro-2-methyl-N-[4-(trifluoromethyl)cyclohexyl]propane-1-sulfonamide
CID 79585407
3-chloro-2-methyl-N-[2-(trifluoromethyl)cyclohexyl]propane-1-sulfonamide
CID 79585495
N-[(2-chlorocyclopentyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058667
N-[[2-(chloromethyl)cyclopentyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058812
N-[[2-(aminomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058948
N-[(2-chlorocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83059867

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83058941) is N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCC1CCCCC1CCl.
What is the InChIKey of N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is KNNCOCBNHOUQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3NO2S/c13-8-10-4-1-2-5-11(10)9-17-20(18,19)7-3-6-12(14,15)16/h10-11,17H,1-9H2.
What are the key properties of N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 335.82 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).