2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole

C17H16ClFN2 — CID 63539997

IUPAC2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(-c2cccc(CCl)c2)nc2ccc(F)cc21
InChIInChI=1S/C17H16ClFN2/c1-11(2)21-16-9-14(19)6-7-15(16)20-17(21)13-5-3-4-12(8-13)10-18/h3-9,11H,10H2,1-2H3
InChIKeyVQSBDDMLYHLSMI-UHFFFAOYSA-N
MW302.78 g/mol
LogP5.16
Rot. Bonds3

About 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole

2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole (PubChem CID 63539997) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole
PubChem CID63539997
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(-c2cccc(CCl)c2)nc2ccc(F)cc21
InChIInChI=1S/C17H16ClFN2/c1-11(2)21-16-9-14(19)6-7-15(16)20-17(21)13-5-3-4-12(8-13)10-18/h3-9,11H,10H2,1-2H3
InChIKeyVQSBDDMLYHLSMI-UHFFFAOYSA-N
XLogP5.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.78
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

2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole
CID 43325834
5-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)benzene-1,3-diol
CID 107704544
3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylaniline
CID 62946745
[4-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)phenyl]methanamine
CID 60785792
5-chloro-2-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)aniline
CID 62376051
4-chloro-3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)phenol
CID 106502342
2-(diethoxymethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 63772180
2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole
CID 63675997
2-(chloromethyl)-1-[1-(2-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 62377043
1-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 62377080
3-(1-propan-2-ylbenzimidazol-2-yl)aniline
CID 4605444
2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 62377554

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole (CID 63539997) is 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole is CC(C)n1c(-c2cccc(CCl)c2)nc2ccc(F)cc21.
What is the InChIKey of 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole?
The InChIKey is VQSBDDMLYHLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-11(2)21-16-9-14(19)6-7-15(16)20-17(21)13-5-3-4-12(8-13)10-18/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole?
2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole has a molecular weight of 302.78 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 63539997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).