1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine

C14H15BrF3N3 — CID 103031000

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine
SMILESCn1nccc1CCC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H15BrF3N3/c1-21-10(6-7-20-21)3-5-13(19)9-2-4-12(15)11(8-9)14(16,17)18/h2,4,6-8,13H,3,5,19H2,1H3
InChIKeyPVYKZCRNHXBEFL-UHFFFAOYSA-N
MW362.19 g/mol
LogP3.83
Rot. Bonds4

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine (PubChem CID 103031000) has the molecular formula C14H15BrF3N3 and a molecular weight of 362.19 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine
PubChem CID103031000
Molecular FormulaC14H15BrF3N3
Molecular Weight362.19 g/mol
Exact Mass361.04
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine
SMILESCn1nccc1CCC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H15BrF3N3/c1-21-10(6-7-20-21)3-5-13(19)9-2-4-12(15)11(8-9)14(16,17)18/h2,4,6-8,13H,3,5,19H2,1H3
InChIKeyPVYKZCRNHXBEFL-UHFFFAOYSA-N
XLogP3.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Bromophenyl)-1-methyl-1H-pyrazole
CID 2819635
3-(3-Bromophenyl)-1-methyl-1H-pyrazole
CID 22329555
3-(4-bromo-2-methylpyrazol-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 9978021
5-(2-Bromophenyl)-1-methyl-1H-pyrazole
CID 82621101
[(3-bromophenyl)methyl][(1-methyl-1H-pyrazol-5-yl)methyl]amine
CID 60762714
2-(2,4-difluorophenyl)-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-amine hydrochloride
CID 137942706
2-(4-fluorophenyl)-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-amine hydrochloride
CID 146083081
3-(4-Bromophenyl)-5-(1-fluoroethyl)-1-methylpyrazole
CID 134862148
3-(4-Bromophenyl)-5-(1,1-difluoroethyl)-1-methylpyrazole
CID 134862272
5-(4-Bromophenyl)-1-methyl-1H-pyrazole
CID 12581092
3-(4-Bromo-1-ethyl-1H-pyrazol-3-yl)aniline
CID 57548018
(1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 113350412

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine (CID 103031000) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine is Cn1nccc1CCC(N)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine?
The InChIKey is PVYKZCRNHXBEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3/c1-21-10(6-7-20-21)3-5-13(19)9-2-4-12(15)11(8-9)14(16,17)18/h2,4,6-8,13H,3,5,19H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine has a molecular weight of 362.19 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-methylpyrazol-3-yl)propan-1-amine is sourced from PubChem (CID 103031000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).