N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane

C10H15ClF3NO2S — CID 160966528

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane
SMILESCCl.O=S(=O)(NCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C9H12F3NO2S.CH3Cl/c10-9(11,12)16(14,15)13-5-8-4-6-1-2-7(8)3-6;1-2/h1-2,6-8,13H,3-5H2;1H3
InChIKeySXRUGJLRSLXBGQ-UHFFFAOYSA-N
MW305.75 g/mol
LogP2.49
Rot. Bonds3

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane (PubChem CID 160966528) has the molecular formula C10H15ClF3NO2S and a molecular weight of 305.75 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane
PubChem CID160966528
Molecular FormulaC10H15ClF3NO2S
Molecular Weight305.75 g/mol
Exact Mass305.05
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane
SMILESCCl.O=S(=O)(NCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C9H12F3NO2S.CH3Cl/c10-9(11,12)16(14,15)13-5-8-4-6-1-2-7(8)3-6;1-2/h1-2,6-8,13H,3-5H2;1H3
InChIKeySXRUGJLRSLXBGQ-UHFFFAOYSA-N
XLogP2.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 99134593
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl 6-methyl-5-[3-methyl-6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane
CID 159845507
N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]methanesulfonamide
CID 3598178
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylbenzenesulfonamide
CID 4680365
1-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]-N-chloromethanamine
CID 58543795
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)hydroxylamine
CID 13440364
2-bicyclo[2.2.1]hept-5-enylmethanamine;5-[(dimethylsulfamoylamino)methyl]bicyclo[2.2.1]hept-2-ene;N,N-dimethylsulfamoyl chloride
CID 158425576
3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dimethylurea
CID 24847532
2-bicyclo[2.2.1]hept-5-enyl 2-(trifluoromethylsulfonylamino)acetate
CID 159476126
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methoxybenzenesulfonamide
CID 3732053
N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]methanesulfonamide
CID 70802209

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane (CID 160966528) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane is CCl.O=S(=O)(NCC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane?
The InChIKey is SXRUGJLRSLXBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2S.CH3Cl/c10-9(11,12)16(14,15)13-5-8-4-6-1-2-7(8)3-6;1-2/h1-2,6-8,13H,3-5H2;1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane has a molecular weight of 305.75 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane is sourced from PubChem (CID 160966528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).