[chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate

C6H12ClF3N2O3S — CID 140514864

IUPAC[chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate
SMILESCN(C)C(Cl)(OS(=O)(=O)C(F)(F)F)N(C)C
InChIInChI=1S/C6H12ClF3N2O3S/c1-11(2)5(7,12(3)4)15-16(13,14)6(8,9)10/h1-4H3
InChIKeyMKQIPCUWKXJEKV-UHFFFAOYSA-N
MW284.69 g/mol
LogP0.83
Rot. Bonds4

About [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate

[chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate (PubChem CID 140514864) has the molecular formula C6H12ClF3N2O3S and a molecular weight of 284.69 g/mol. Its IUPAC name is [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate
PubChem CID140514864
Molecular FormulaC6H12ClF3N2O3S
Molecular Weight284.69 g/mol
Exact Mass284.02
IUPAC Name[chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate
SMILESCN(C)C(Cl)(OS(=O)(=O)C(F)(F)F)N(C)C
InChIInChI=1S/C6H12ClF3N2O3S/c1-11(2)5(7,12(3)4)15-16(13,14)6(8,9)10/h1-4H3
InChIKeyMKQIPCUWKXJEKV-UHFFFAOYSA-N
XLogP0.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl trifluoromethanesulfonate;copper
CID 175096484
(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate
CID 86615366
2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid
CID 19427720
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
methoxy trifluoromethanesulfonate
CID 87224753
[1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate
CID 10685163
(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate
CID 87647961
(Trifluoromethanesulfonyloxy)dimethylsilane
CID 11828587
(methyldisulfanyl)methane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 23649989
propan-2-yl trifluoromethanesulfonate
CID 10877967
dimethylgallanyl trifluoromethanesulfonate
CID 139745593

Frequently Asked Questions

What is the IUPAC name of [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate?
The IUPAC name of [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate (CID 140514864) is [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate.
What is the SMILES notation for [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate?
The canonical SMILES for [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate is CN(C)C(Cl)(OS(=O)(=O)C(F)(F)F)N(C)C.
What is the InChIKey of [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate?
The InChIKey is MKQIPCUWKXJEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClF3N2O3S/c1-11(2)5(7,12(3)4)15-16(13,14)6(8,9)10/h1-4H3.
What are the key properties of [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate?
[chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate has a molecular weight of 284.69 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate is sourced from PubChem (CID 140514864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).