1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine

C16H21F2N3 — CID 105176047

IUPAC1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
SMILESCc1nn(C)c(C)c1CCC(N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2N3/c1-10-14(11(2)21(3)20-10)6-5-13(19)8-12-4-7-15(17)16(18)9-12/h4,7,9,13H,5-6,8,19H2,1-3H3
InChIKeyJRMCLJLYJMGVJD-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.82
Rot. Bonds5

About 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine

1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine (PubChem CID 105176047) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
PubChem CID105176047
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC Name1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
SMILESCc1nn(C)c(C)c1CCC(N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2N3/c1-10-14(11(2)21(3)20-10)6-5-13(19)8-12-4-7-15(17)16(18)9-12/h4,7,9,13H,5-6,8,19H2,1-3H3
InChIKeyJRMCLJLYJMGVJD-UHFFFAOYSA-N
XLogP2.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 103043410
1-(4-methylphenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105088724
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105089316
1-(3,4-difluorophenyl)-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105175964
1-(3,4-difluorophenyl)-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103030412
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105000432
1-(2,3,4-trifluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 105146531
1-(4-methyl-1,3-thiazol-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105171577
[1-(4-fluoro-3-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propyl]hydrazine
CID 105302658
1-(4-bromophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105089319
7-methyl-1-(1,3,5-trimethylpyrazol-4-yl)octan-3-amine
CID 105177156
1-cyclopropyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105152911

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine (CID 105176047) is 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine is Cc1nn(C)c(C)c1CCC(N)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
The InChIKey is JRMCLJLYJMGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-10-14(11(2)21(3)20-10)6-5-13(19)8-12-4-7-15(17)16(18)9-12/h4,7,9,13H,5-6,8,19H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine has a molecular weight of 293.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine is sourced from PubChem (CID 105176047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).