2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine

C14H17ClFN3 — CID 107444004

IUPAC2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1cncn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3/c1-9(2)11(6-17)14-7-18-8-19(14)10-3-4-13(16)12(15)5-10/h3-5,7-9,11H,6,17H2,1-2H3
InChIKeyJEBBHLLXODUVHF-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.36
Rot. Bonds4

About 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine

2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine (PubChem CID 107444004) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
PubChem CID107444004
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1cncn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3/c1-9(2)11(6-17)14-7-18-8-19(14)10-3-4-13(16)12(15)5-10/h3-5,7-9,11H,6,17H2,1-2H3
InChIKeyJEBBHLLXODUVHF-UHFFFAOYSA-N
XLogP3.36
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-chloro-4-methoxyphenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107443926
2-[3-(3-bromo-4-chlorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444265
2-[3-(5-chloro-2-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107443874
2-[3-(2-bromo-4-chlorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444285
1-[3-(4-chloro-3-fluorophenyl)imidazol-4-yl]-2-methylpropan-1-amine
CID 102969634
1-[3-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethanamine
CID 114705178
2-[3-(2-chloro-5-methoxyphenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444056
2-[3-(5-fluoro-2-pyridinyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444228
1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine
CID 114702831
1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine
CID 107581302
1-[3-(4-fluoro-3-methylphenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 114705691
(1R)-1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]propan-1-amine
CID 104941641

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine (CID 107444004) is 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine is CC(C)C(CN)c1cncn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine?
The InChIKey is JEBBHLLXODUVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-9(2)11(6-17)14-7-18-8-19(14)10-3-4-13(16)12(15)5-10/h3-5,7-9,11H,6,17H2,1-2H3.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine?
2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine has a molecular weight of 281.76 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 107444004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).