1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

C9H13BrF3N3 — CID 114657995

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)c1c(Br)cnn1C
InChIInChI=1S/C9H13BrF3N3/c1-14-7(3-4-9(11,12)13)8-6(10)5-15-16(8)2/h5,7,14H,3-4H2,1-2H3
InChIKeyBLPYECJPFAVMCU-UHFFFAOYSA-N
MW300.12 g/mol
LogP2.79
Rot. Bonds4

About 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (PubChem CID 114657995) has the molecular formula C9H13BrF3N3 and a molecular weight of 300.12 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
PubChem CID114657995
Molecular FormulaC9H13BrF3N3
Molecular Weight300.12 g/mol
Exact Mass299.02
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)c1c(Br)cnn1C
InChIInChI=1S/C9H13BrF3N3/c1-14-7(3-4-9(11,12)13)8-6(10)5-15-16(8)2/h5,7,14H,3-4H2,1-2H3
InChIKeyBLPYECJPFAVMCU-UHFFFAOYSA-N
XLogP2.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-N-methylpropan-1-amine
CID 83840801
1-(4-bromo-1-methylpyrazol-5-yl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 114657146
1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103029500
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoro-N-methylpropan-1-amine
CID 130899126
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
CID 114649591
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148168
1-(4-bromo-1-methylpyrazol-5-yl)butylhydrazine
CID 105202210
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanyl-N-methylethanamine
CID 114656027
1-(4-chloro-1-methylpyrazol-5-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 114648465
1-(4-bromo-1-methylpyrazol-5-yl)-N-propylbutan-1-amine
CID 114647947
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 114658003
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103216484

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (CID 114657995) is 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is CNC(CCC(F)(F)F)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The InChIKey is BLPYECJPFAVMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3/c1-14-7(3-4-9(11,12)13)8-6(10)5-15-16(8)2/h5,7,14H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine has a molecular weight of 300.12 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is sourced from PubChem (CID 114657995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).