4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline

C13H13F4N3O2S — CID 133283529

IUPAC4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCn1cc(CCNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C13H13F4N3O2S/c1-20-8-9(7-19-20)4-5-18-11-3-2-10(14)6-12(11)23(21,22)13(15,16)17/h2-3,6-8,18H,4-5H2,1H3
InChIKeyQSNCVOYNNOUXOA-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.51
Rot. Bonds5

About 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline

4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 133283529) has the molecular formula C13H13F4N3O2S and a molecular weight of 351.33 g/mol. Its IUPAC name is 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID133283529
Molecular FormulaC13H13F4N3O2S
Molecular Weight351.33 g/mol
Exact Mass351.07
IUPAC Name4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCn1cc(CCNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C13H13F4N3O2S/c1-20-8-9(7-19-20)4-5-18-11-3-2-10(14)6-12(11)23(21,22)13(15,16)17/h2-3,6-8,18H,4-5H2,1H3
InChIKeyQSNCVOYNNOUXOA-UHFFFAOYSA-N
XLogP2.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103734755
4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 113240613
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 80688629
5-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 80689197
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
CID 103000500
N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
CID 62893183
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 111334591
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902
N-(2-amino-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 126583805

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline (CID 133283529) is 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline is Cn1cc(CCNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is QSNCVOYNNOUXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O2S/c1-20-8-9(7-19-20)4-5-18-11-3-2-10(14)6-12(11)23(21,22)13(15,16)17/h2-3,6-8,18H,4-5H2,1H3.
What are the key properties of 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 351.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133283529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).