2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole

C14H16ClF3N2 — CID 115502169

IUPAC2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole
SMILESCCCC(C)n1c(CCl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H16ClF3N2/c1-3-4-9(2)20-12-6-5-10(14(16,17)18)7-11(12)19-13(20)8-15/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXRHNOXHKVLYDKR-UHFFFAOYSA-N
MW304.74 g/mol
LogP5.16
Rot. Bonds4

About 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole

2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole (PubChem CID 115502169) has the molecular formula C14H16ClF3N2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole
PubChem CID115502169
Molecular FormulaC14H16ClF3N2
Molecular Weight304.74 g/mol
Exact Mass304.10
IUPAC Name2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole
SMILESCCCC(C)n1c(CCl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H16ClF3N2/c1-3-4-9(2)20-12-6-5-10(14(16,17)18)7-11(12)19-13(20)8-15/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXRHNOXHKVLYDKR-UHFFFAOYSA-N
XLogP5.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.74
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-2-propyl-5-(trifluoromethyl)benzimidazole
CID 46309881
2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 115502224
1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole
CID 46309888
1-pentan-2-yl-2-propylbenzimidazol-5-amine
CID 55079982
2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole
CID 66082460
3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66081844
2-(chloromethyl)-5-methyl-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 81135382
1-pentan-3-yl-5-(trifluoromethyl)benzimidazol-2-amine
CID 115501988
(5-amino-1-pentan-2-ylbenzimidazol-2-yl)methanol
CID 62594152
2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593497
2-(chloromethyl)-1-piperidin-1-yl-5-(trifluoromethyl)benzimidazole
CID 83018762
2-tert-butyl-1-propan-2-yl-5-(trifluoromethyl)benzimidazole
CID 46310550

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole (CID 115502169) is 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole is CCCC(C)n1c(CCl)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole?
The InChIKey is XRHNOXHKVLYDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2/c1-3-4-9(2)20-12-6-5-10(14(16,17)18)7-11(12)19-13(20)8-15/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole?
2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole has a molecular weight of 304.74 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 115502169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).