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

C11H19BrFN3 — CID 107443762

IUPAC2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCCn1ncc(Br)c1C(F)C(CN)C(C)C
InChIInChI=1S/C11H19BrFN3/c1-4-16-11(9(12)6-15-16)10(13)8(5-14)7(2)3/h6-8,10H,4-5,14H2,1-3H3
InChIKeyBNMKYPPNYLMXAH-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.91
Rot. Bonds5

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

2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine (PubChem CID 107443762) has the molecular formula C11H19BrFN3 and a molecular weight of 292.20 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
PubChem CID107443762
Molecular FormulaC11H19BrFN3
Molecular Weight292.20 g/mol
Exact Mass291.07
IUPAC Name2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCCn1ncc(Br)c1C(F)C(CN)C(C)C
InChIInChI=1S/C11H19BrFN3/c1-4-16-11(9(12)6-15-16)10(13)8(5-14)7(2)3/h6-8,10H,4-5,14H2,1-3H3
InChIKeyBNMKYPPNYLMXAH-UHFFFAOYSA-N
XLogP2.91
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.91
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-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine (CID 107443762) is 2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine is CCn1ncc(Br)c1C(F)C(CN)C(C)C.
What is the InChIKey of 2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine?
The InChIKey is BNMKYPPNYLMXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrFN3/c1-4-16-11(9(12)6-15-16)10(13)8(5-14)7(2)3/h6-8,10H,4-5,14H2,1-3H3.
What are the key properties of 2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine?
2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine has a molecular weight of 292.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).