5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine

C16H21ClFN3 — CID 66079290

IUPAC5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine
SMILESCC1CCCC(CCn2c(N)nc3cc(Cl)c(F)cc32)C1
InChIInChI=1S/C16H21ClFN3/c1-10-3-2-4-11(7-10)5-6-21-15-9-13(18)12(17)8-14(15)20-16(21)19/h8-11H,2-7H2,1H3,(H2,19,20)
InChIKeyKJWNEBKUBSNEON-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.63
Rot. Bonds3

About 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine

5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine (PubChem CID 66079290) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine
PubChem CID66079290
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine
SMILESCC1CCCC(CCn2c(N)nc3cc(Cl)c(F)cc32)C1
InChIInChI=1S/C16H21ClFN3/c1-10-3-2-4-11(7-10)5-6-21-15-9-13(18)12(17)8-14(15)20-16(21)19/h8-11H,2-7H2,1H3,(H2,19,20)
InChIKeyKJWNEBKUBSNEON-UHFFFAOYSA-N
XLogP4.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine?
The IUPAC name of 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine (CID 66079290) is 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine.
What is the SMILES notation for 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine?
The canonical SMILES for 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine is CC1CCCC(CCn2c(N)nc3cc(Cl)c(F)cc32)C1.
What is the InChIKey of 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine?
The InChIKey is KJWNEBKUBSNEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-10-3-2-4-11(7-10)5-6-21-15-9-13(18)12(17)8-14(15)20-16(21)19/h8-11H,2-7H2,1H3,(H2,19,20).
What are the key properties of 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine?
5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine has a molecular weight of 309.82 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-[2-(3-methylcyclohexyl)ethyl]benzimidazol-2-amine is sourced from PubChem (CID 66079290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).