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

C14H16Cl2FN3 — CID 114650423

IUPAC2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)cc1Cl)c1c(Cl)cnn1C
InChIInChI=1S/C14H16Cl2FN3/c1-3-18-13(14-12(16)8-19-20(14)2)6-9-4-5-10(17)7-11(9)15/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyPPUFLRNJQGECRR-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.76
Rot. Bonds5

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

2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine (PubChem CID 114650423) has the molecular formula C14H16Cl2FN3 and a molecular weight of 316.21 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine
PubChem CID114650423
Molecular FormulaC14H16Cl2FN3
Molecular Weight316.21 g/mol
Exact Mass315.07
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)cc1Cl)c1c(Cl)cnn1C
InChIInChI=1S/C14H16Cl2FN3/c1-3-18-13(14-12(16)8-19-20(14)2)6-9-4-5-10(17)7-11(9)15/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyPPUFLRNJQGECRR-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-1-ethylpyrazol-5-yl)-2-(2,4-difluorophenyl)-N-ethylethanamine
CID 114652982
2-(2-chloro-4-fluorophenyl)-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
CID 63033873
2-(2-chloro-4-fluorophenyl)-N-ethyl-1-(1-methylimidazol-4-yl)ethanamine
CID 107974369
2-(2-chloro-4-fluorophenyl)-N-ethyl-1-(furan-3-yl)ethanamine
CID 63949608
2-(3-bromophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine
CID 114648016
2-(2-chloro-4-fluorophenyl)-1-(3,5-dibromophenyl)-N-ethylethanamine
CID 107974364
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine
CID 114650403
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-2-(4-methoxyphenyl)ethanamine
CID 114648398
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 114658003
2-(2-chloro-4-fluorophenyl)-1-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106857271
2-(2-chloro-4-fluorophenyl)-N-ethyl-1-(5-methylfuran-3-yl)ethanamine
CID 115840534
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine
CID 105046403

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine (CID 114650423) is 2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine is CCNC(Cc1ccc(F)cc1Cl)c1c(Cl)cnn1C.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine?
The InChIKey is PPUFLRNJQGECRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FN3/c1-3-18-13(14-12(16)8-19-20(14)2)6-9-4-5-10(17)7-11(9)15/h4-5,7-8,13,18H,3,6H2,1-2H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine?
2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine has a molecular weight of 316.21 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine is sourced from PubChem (CID 114650423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).