N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine

C11H11BrF3N3S — CID 62566023

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
SMILESFC(F)(F)c1ccn(CCNCc2cc(Br)cs2)n1
InChIInChI=1S/C11H11BrF3N3S/c12-8-5-9(19-7-8)6-16-2-4-18-3-1-10(17-18)11(13,14)15/h1,3,5,7,16H,2,4,6H2
InChIKeyCWQBYDNBTVUQKS-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.52
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine (PubChem CID 62566023) has the molecular formula C11H11BrF3N3S and a molecular weight of 354.20 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
PubChem CID62566023
Molecular FormulaC11H11BrF3N3S
Molecular Weight354.20 g/mol
Exact Mass352.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
SMILESFC(F)(F)c1ccn(CCNCc2cc(Br)cs2)n1
InChIInChI=1S/C11H11BrF3N3S/c12-8-5-9(19-7-8)6-16-2-4-18-3-1-10(17-18)11(13,14)15/h1,3,5,7,16H,2,4,6H2
InChIKeyCWQBYDNBTVUQKS-UHFFFAOYSA-N
XLogP3.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-thienylmethyl)acetamide
CID 1101555
3-pyrazol-1-yl-N-(2-thiophen-2-ylethyl)butan-2-amine
CID 53620199
1-(thiophen-2-ylmethyl)-3-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)urea
CID 71808078
N-[(4-bromothiophen-2-yl)methyl]-1-(2,2-difluoroethyl)pyrazol-3-amine
CID 71850617
N-(thiophen-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 39043422
N-(1-thiophen-2-ylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 47098770
N-(2-thiophen-2-ylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 47098991
N-[(5-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 52218383
2-thiophen-3-yl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]ethanamine
CID 55088469
1-thiophen-2-yl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]ethanamine
CID 55088562
1-[(4-Bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole
CID 55207856
N-(1-thiophen-2-ylpropan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 60440766

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine (CID 62566023) is N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine is FC(F)(F)c1ccn(CCNCc2cc(Br)cs2)n1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The InChIKey is CWQBYDNBTVUQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N3S/c12-8-5-9(19-7-8)6-16-2-4-18-3-1-10(17-18)11(13,14)15/h1,3,5,7,16H,2,4,6H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine has a molecular weight of 354.20 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine is sourced from PubChem (CID 62566023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).