4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline

C13H13ClF3N3 — CID 103000614

IUPAC4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCn1nccc1CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3/c1-20-10(5-7-19-20)4-6-18-12-3-2-9(14)8-11(12)13(15,16)17/h2-3,5,7-8,18H,4,6H2,1H3
InChIKeyIQIPHOKVVWBTIG-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.75
Rot. Bonds4

About 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline

4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 103000614) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID103000614
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCn1nccc1CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3/c1-20-10(5-7-19-20)4-6-18-12-3-2-9(14)8-11(12)13(15,16)17/h2-3,5,7-8,18H,4,6H2,1H3
InChIKeyIQIPHOKVVWBTIG-UHFFFAOYSA-N
XLogP3.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000865
2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103001743
1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 103004473
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631
6-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 103009998
3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 107365450
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28877405
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 79579300
5-chloro-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663388
2,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000748
3,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000710
5-chloro-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663113

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline (CID 103000614) is 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline is Cn1nccc1CCNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is IQIPHOKVVWBTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-20-10(5-7-19-20)4-6-18-12-3-2-9(14)8-11(12)13(15,16)17/h2-3,5,7-8,18H,4,6H2,1H3.
What are the key properties of 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline?
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 303.72 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 103000614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).