3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine

C14H17BrFN3 — CID 79814671

IUPAC3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine
SMILESCCC(N)(CC)c1ncc(-c2ccc(F)c(Br)c2)[nH]1
InChIInChI=1S/C14H17BrFN3/c1-3-14(17,4-2)13-18-8-12(19-13)9-5-6-11(16)10(15)7-9/h5-8H,3-4,17H2,1-2H3,(H,18,19)
InChIKeyLAEHRWXASPRDQU-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.95
Rot. Bonds4

About 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine

3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine (PubChem CID 79814671) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine
PubChem CID79814671
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine
SMILESCCC(N)(CC)c1ncc(-c2ccc(F)c(Br)c2)[nH]1
InChIInChI=1S/C14H17BrFN3/c1-3-14(17,4-2)13-18-8-12(19-13)9-5-6-11(16)10(15)7-9/h5-8H,3-4,17H2,1-2H3,(H,18,19)
InChIKeyLAEHRWXASPRDQU-UHFFFAOYSA-N
XLogP3.95
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine?
The IUPAC name of 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine (CID 79814671) is 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine.
What is the SMILES notation for 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine?
The canonical SMILES for 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine is CCC(N)(CC)c1ncc(-c2ccc(F)c(Br)c2)[nH]1.
What is the InChIKey of 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine?
The InChIKey is LAEHRWXASPRDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-3-14(17,4-2)13-18-8-12(19-13)9-5-6-11(16)10(15)7-9/h5-8H,3-4,17H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine?
3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine has a molecular weight of 326.21 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pentan-3-amine is sourced from PubChem (CID 79814671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).