3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline

C12H13ClFN3 — CID 107365450

IUPAC3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCn1nccc1CCNc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H13ClFN3/c1-17-12(3-5-16-17)2-4-15-11-7-9(13)6-10(14)8-11/h3,5-8,15H,2,4H2,1H3
InChIKeyUPQDWPXMOWWRRL-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.87
Rot. Bonds4

About 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline

3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline (PubChem CID 107365450) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
PubChem CID107365450
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCn1nccc1CCNc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H13ClFN3/c1-17-12(3-5-16-17)2-4-15-11-7-9(13)6-10(14)8-11/h3,5-8,15H,2,4H2,1H3
InChIKeyUPQDWPXMOWWRRL-UHFFFAOYSA-N
XLogP2.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.87
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
3,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000710
2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]pyridin-4-amine
CID 104695901
2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103001743
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
CID 103000614
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
6-chloro-4-N-[2-(2-methylpyrazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 104695947
4-butyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000858
4-[2-(2-methylpyrazol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
CID 107789369
6-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 103009998
3-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]pyridin-4-amine
CID 104695941
3-amino-5-[2-(2-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 103004382

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline (CID 107365450) is 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline is Cn1nccc1CCNc1cc(F)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
The InChIKey is UPQDWPXMOWWRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-17-12(3-5-16-17)2-4-15-11-7-9(13)6-10(14)8-11/h3,5-8,15H,2,4H2,1H3.
What are the key properties of 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline has a molecular weight of 253.71 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline is sourced from PubChem (CID 107365450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).