1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine

C13H15BrFN3 — CID 114066107

IUPAC1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1c(F)cccc1-n1cc(Br)cn1
InChIInChI=1S/C13H15BrFN3/c1-2-10(16)6-11-12(15)4-3-5-13(11)18-8-9(14)7-17-18/h3-5,7-8,10H,2,6,16H2,1H3
InChIKeyXROOGQQWHPPOSS-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.05
Rot. Bonds4

About 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine

1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine (PubChem CID 114066107) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine
PubChem CID114066107
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1c(F)cccc1-n1cc(Br)cn1
InChIInChI=1S/C13H15BrFN3/c1-2-10(16)6-11-12(15)4-3-5-13(11)18-8-9(14)7-17-18/h3-5,7-8,10H,2,6,16H2,1H3
InChIKeyXROOGQQWHPPOSS-UHFFFAOYSA-N
XLogP3.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]propan-2-amine
CID 114066108
[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]methanamine
CID 79516871
1-(2-fluoro-6-pyrazol-1-ylphenyl)butan-2-amine
CID 114066098
1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine
CID 63943513
1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63815553
1-[2-(4-bromopyrazol-1-yl)phenyl]-N-ethylpropan-1-amine
CID 112678321
1-[6-(4-bromopyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]butan-2-amine
CID 63815377
1-(2-fluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889150
1-[5-bromo-2-(4-iodopyrazol-1-yl)phenyl]butan-2-amine
CID 114061997
1-[3-bromo-4-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 62910663
(1R)-1-[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]ethanamine
CID 63369135
[3-(4-bromopyrazol-1-yl)-4-fluorophenyl]methanamine
CID 84712527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine?
The IUPAC name of 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine (CID 114066107) is 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine?
The canonical SMILES for 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine is CCC(N)Cc1c(F)cccc1-n1cc(Br)cn1.
What is the InChIKey of 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine?
The InChIKey is XROOGQQWHPPOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-2-10(16)6-11-12(15)4-3-5-13(11)18-8-9(14)7-17-18/h3-5,7-8,10H,2,6,16H2,1H3.
What are the key properties of 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine?
1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine has a molecular weight of 312.19 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromopyrazol-1-yl)-6-fluorophenyl]butan-2-amine is sourced from PubChem (CID 114066107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).