2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine

C13H14Cl2FN3 — CID 114660124

IUPAC2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(Cc1cccc(Cl)c1F)c1c(Cl)cnn1C
InChIInChI=1S/C13H14Cl2FN3/c1-17-11(13-10(15)7-18-19(13)2)6-8-4-3-5-9(14)12(8)16/h3-5,7,11,17H,6H2,1-2H3
InChIKeyJTLXQSQPXIMLNM-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.37
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine

2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine (PubChem CID 114660124) has the molecular formula C13H14Cl2FN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine
PubChem CID114660124
Molecular FormulaC13H14Cl2FN3
Molecular Weight302.18 g/mol
Exact Mass301.05
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(Cc1cccc(Cl)c1F)c1c(Cl)cnn1C
InChIInChI=1S/C13H14Cl2FN3/c1-17-11(13-10(15)7-18-19(13)2)6-8-4-3-5-9(14)12(8)16/h3-5,7,11,17H,6H2,1-2H3
InChIKeyJTLXQSQPXIMLNM-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 82806793
1-(4-chloro-1-propylpyrazol-5-yl)-2-(2,3-difluorophenyl)-N-methylethanamine
CID 105042448
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(2,3-difluorophenyl)-N-methylethanamine
CID 105040483
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 105046655
4-[2-(3-chloro-2-fluorophenyl)-1-hydrazinylethyl]-1-methylpyrazol-5-amine
CID 102867831
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 105186017
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 102857645
2-(2-chlorophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
CID 114649031
2-(3-chloro-2-fluorophenyl)-1-(2,6-dimethyl-3-pyridinyl)-N-methylethanamine
CID 102866361
2-(3-chloro-2-fluorophenyl)-1-(furan-3-yl)-N-methylethanamine
CID 82806792
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 114648608
1-(5-bromo-3-pyridinyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102857803

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine (CID 114660124) is 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine is CNC(Cc1cccc(Cl)c1F)c1c(Cl)cnn1C.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine?
The InChIKey is JTLXQSQPXIMLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3/c1-17-11(13-10(15)7-18-19(13)2)6-8-4-3-5-9(14)12(8)16/h3-5,7,11,17H,6H2,1-2H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine?
2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine has a molecular weight of 302.18 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine is sourced from PubChem (CID 114660124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).