2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole

C14H17ClFN3 — CID 60788770

IUPAC2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
SMILESCN1CCC(n2c(CCl)nc3c(F)cccc32)CC1
InChIInChI=1S/C14H17ClFN3/c1-18-7-5-10(6-8-18)19-12-4-2-3-11(16)14(12)17-13(19)9-15/h2-4,10H,5-9H2,1H3
InChIKeyGUGPWWPSAXAFIX-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.18
Rot. Bonds2

About 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole

2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole (PubChem CID 60788770) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
PubChem CID60788770
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
SMILESCN1CCC(n2c(CCl)nc3c(F)cccc32)CC1
InChIInChI=1S/C14H17ClFN3/c1-18-7-5-10(6-8-18)19-12-4-2-3-11(16)14(12)17-13(19)9-15/h2-4,10H,5-9H2,1H3
InChIKeyGUGPWWPSAXAFIX-UHFFFAOYSA-N
XLogP3.18
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.18
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-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 61222380
4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837772
2-(chloromethyl)-1-(2,3-dimethylcyclopentyl)-4-fluorobenzimidazole
CID 64921459
(1-cyclopropyl-4-fluorobenzimidazol-2-yl)methanol
CID 63756402
1-(1-cyclopropyl-4-fluorobenzimidazol-2-yl)-N-methylmethanamine
CID 60785108
2-(chloromethyl)-1-cyclopropyl-4,6-difluorobenzimidazole
CID 115509040
2-[(1-cyclopropyl-4-fluorobenzimidazol-2-yl)methoxy]ethanamine
CID 79456560
4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837771
2-(chloromethyl)-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]pyridine
CID 79292719
3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide
CID 63924168
2-ethyl-4-fluoro-1-pyrrolidin-3-ylbenzimidazole
CID 84796157
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
CID 114505094

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole (CID 60788770) is 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole is CN1CCC(n2c(CCl)nc3c(F)cccc32)CC1.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole?
The InChIKey is GUGPWWPSAXAFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-18-7-5-10(6-8-18)19-12-4-2-3-11(16)14(12)17-13(19)9-15/h2-4,10H,5-9H2,1H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole?
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole has a molecular weight of 281.76 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole is sourced from PubChem (CID 60788770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).