3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine

C15H20ClF2N3 — CID 62533385

IUPAC3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
SMILESCN(C)CC(C)(C)Cn1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C15H20ClF2N3/c1-15(2,8-20(3)4)9-21-12(7-16)19-11-6-5-10(17)13(18)14(11)21/h5-6H,7-9H2,1-4H3
InChIKeyLCIOLWAIDJPKCT-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.64
Rot. Bonds5

About 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine

3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine (PubChem CID 62533385) has the molecular formula C15H20ClF2N3 and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
PubChem CID62533385
Molecular FormulaC15H20ClF2N3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
SMILESCN(C)CC(C)(C)Cn1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C15H20ClF2N3/c1-15(2,8-20(3)4)9-21-12(7-16)19-11-6-5-10(17)13(18)14(11)21/h5-6H,7-9H2,1-4H3
InChIKeyLCIOLWAIDJPKCT-UHFFFAOYSA-N
XLogP3.64
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
2-(chloromethyl)-6,7-difluoro-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106295132
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242
2-(chloromethyl)-6,7-difluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 62533402
2-(chloromethyl)-6,7-difluoro-1-(4-methylpentyl)benzimidazole
CID 63004461
2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole
CID 107817185
3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666168
2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole
CID 63545394
2-(chloromethyl)-6,7-difluoro-1-(2-piperidin-1-ylethyl)benzimidazole
CID 62531896
5-[[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 62532068
methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 55086421

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
The IUPAC name of 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine (CID 62533385) is 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine.
What is the SMILES notation for 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
The canonical SMILES for 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine is CN(C)CC(C)(C)Cn1c(CCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
The InChIKey is LCIOLWAIDJPKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2N3/c1-15(2,8-20(3)4)9-21-12(7-16)19-11-6-5-10(17)13(18)14(11)21/h5-6H,7-9H2,1-4H3.
What are the key properties of 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine has a molecular weight of 315.80 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine is sourced from PubChem (CID 62533385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).