N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine

C12H22FN3 — CID 107446871

IUPACN-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine
SMILESCn1cc(CCC(F)CNC(C)(C)C)cn1
InChIInChI=1S/C12H22FN3/c1-12(2,3)14-8-11(13)6-5-10-7-15-16(4)9-10/h7,9,11,14H,5-6,8H2,1-4H3
InChIKeyLDKBQINPCBXGPA-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.08
Rot. Bonds5

About N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine

N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine (PubChem CID 107446871) has the molecular formula C12H22FN3 and a molecular weight of 227.33 g/mol. Its IUPAC name is N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine
PubChem CID107446871
Molecular FormulaC12H22FN3
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC NameN-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine
SMILESCn1cc(CCC(F)CNC(C)(C)C)cn1
InChIInChI=1S/C12H22FN3/c1-12(2,3)14-8-11(13)6-5-10-7-15-16(4)9-10/h7,9,11,14H,5-6,8H2,1-4H3
InChIKeyLDKBQINPCBXGPA-UHFFFAOYSA-N
XLogP2.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine?
The IUPAC name of N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine (CID 107446871) is N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine.
What is the SMILES notation for N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine?
The canonical SMILES for N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine is Cn1cc(CCC(F)CNC(C)(C)C)cn1.
What is the InChIKey of N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine?
The InChIKey is LDKBQINPCBXGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3/c1-12(2,3)14-8-11(13)6-5-10-7-15-16(4)9-10/h7,9,11,14H,5-6,8H2,1-4H3.
What are the key properties of N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine?
N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine has a molecular weight of 227.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-fluoro-4-(1-methylpyrazol-4-yl)butan-1-amine is sourced from PubChem (CID 107446871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).