4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine

C16H19ClFN3O — CID 84594023

IUPAC4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
SMILESCn1cc(C2(C)CN(Cc3ccc(Cl)c(F)c3)CCO2)cn1
InChIInChI=1S/C16H19ClFN3O/c1-16(13-8-19-20(2)10-13)11-21(5-6-22-16)9-12-3-4-14(17)15(18)7-12/h3-4,7-8,10H,5-6,9,11H2,1-2H3
InChIKeyRFLBFKLIUQNFQA-UHFFFAOYSA-N
MW323.80 g/mol
LogP2.96
Rot. Bonds3

About 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine

4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 84594023) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID84594023
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
SMILESCn1cc(C2(C)CN(Cc3ccc(Cl)c(F)c3)CCO2)cn1
InChIInChI=1S/C16H19ClFN3O/c1-16(13-8-19-20(2)10-13)11-21(5-6-22-16)9-12-3-4-14(17)15(18)7-12/h3-4,7-8,10H,5-6,9,11H2,1-2H3
InChIKeyRFLBFKLIUQNFQA-UHFFFAOYSA-N
XLogP2.96
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine (CID 84594023) is 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine is Cn1cc(C2(C)CN(Cc3ccc(Cl)c(F)c3)CCO2)cn1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is RFLBFKLIUQNFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-16(13-8-19-20(2)10-13)11-21(5-6-22-16)9-12-3-4-14(17)15(18)7-12/h3-4,7-8,10H,5-6,9,11H2,1-2H3.
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine?
4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 323.80 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 84594023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).