N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide

C9H16ClF2NO2S — CID 103970017

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NCC1(CCl)CCCCC1)C(F)F
InChIInChI=1S/C9H16ClF2NO2S/c10-6-9(4-2-1-3-5-9)7-13-16(14,15)8(11)12/h8,13H,1-7H2
InChIKeyVASVAQHLPYTOOY-UHFFFAOYSA-N
MW275.75 g/mol
LogP2.32
Rot. Bonds5

About N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide

N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide (PubChem CID 103970017) has the molecular formula C9H16ClF2NO2S and a molecular weight of 275.75 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide
PubChem CID103970017
Molecular FormulaC9H16ClF2NO2S
Molecular Weight275.75 g/mol
Exact Mass275.06
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NCC1(CCl)CCCCC1)C(F)F
InChIInChI=1S/C9H16ClF2NO2S/c10-6-9(4-2-1-3-5-9)7-13-16(14,15)8(11)12/h8,13H,1-7H2
InChIKeyVASVAQHLPYTOOY-UHFFFAOYSA-N
XLogP2.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide (CID 103970017) is N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide is O=S(=O)(NCC1(CCl)CCCCC1)C(F)F.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide?
The InChIKey is VASVAQHLPYTOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF2NO2S/c10-6-9(4-2-1-3-5-9)7-13-16(14,15)8(11)12/h8,13H,1-7H2.
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide has a molecular weight of 275.75 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 103970017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).