2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine

C12H21BrFN3 — CID 107443688

IUPAC2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCCCn1ncc(Br)c1C(F)C(CN)C(C)C
InChIInChI=1S/C12H21BrFN3/c1-4-5-17-12(10(13)7-16-17)11(14)9(6-15)8(2)3/h7-9,11H,4-6,15H2,1-3H3
InChIKeyMGOKKYPPUDNGEG-UHFFFAOYSA-N
MW306.22 g/mol
LogP3.30
Rot. Bonds6

About 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine

2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine (PubChem CID 107443688) has the molecular formula C12H21BrFN3 and a molecular weight of 306.22 g/mol. Its IUPAC name is 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
PubChem CID107443688
Molecular FormulaC12H21BrFN3
Molecular Weight306.22 g/mol
Exact Mass305.09
IUPAC Name2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCCCn1ncc(Br)c1C(F)C(CN)C(C)C
InChIInChI=1S/C12H21BrFN3/c1-4-5-17-12(10(13)7-16-17)11(14)9(6-15)8(2)3/h7-9,11H,4-6,15H2,1-3H3
InChIKeyMGOKKYPPUDNGEG-UHFFFAOYSA-N
XLogP3.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine (CID 107443688) is 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine is CCCn1ncc(Br)c1C(F)C(CN)C(C)C.
What is the InChIKey of 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine?
The InChIKey is MGOKKYPPUDNGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrFN3/c1-4-5-17-12(10(13)7-16-17)11(14)9(6-15)8(2)3/h7-9,11H,4-6,15H2,1-3H3.
What are the key properties of 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine?
2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine has a molecular weight of 306.22 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-propylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).