2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine

C18H18ClFN2O — CID 69161967

IUPAC2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine
SMILESNCCC1CC=CN1c1ccc(Oc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C18H18ClFN2O/c19-17-12-15(22-10-2-4-14(22)8-9-21)6-7-18(17)23-16-5-1-3-13(20)11-16/h1-3,5-7,10-12,14H,4,8-9,21H2
InChIKeyZUFNFTLOMWOEKW-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.71
Rot. Bonds5

About 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine

2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine (PubChem CID 69161967) has the molecular formula C18H18ClFN2O and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine
PubChem CID69161967
Molecular FormulaC18H18ClFN2O
Molecular Weight332.81 g/mol
Exact Mass332.11
IUPAC Name2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine
SMILESNCCC1CC=CN1c1ccc(Oc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C18H18ClFN2O/c19-17-12-15(22-10-2-4-14(22)8-9-21)6-7-18(17)23-16-5-1-3-13(20)11-16/h1-3,5-7,10-12,14H,4,8-9,21H2
InChIKeyZUFNFTLOMWOEKW-UHFFFAOYSA-N
XLogP4.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine?
The IUPAC name of 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine (CID 69161967) is 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine.
What is the SMILES notation for 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine?
The canonical SMILES for 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine is NCCC1CC=CN1c1ccc(Oc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine?
The InChIKey is ZUFNFTLOMWOEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O/c19-17-12-15(22-10-2-4-14(22)8-9-21)6-7-18(17)23-16-5-1-3-13(20)11-16/h1-3,5-7,10-12,14H,4,8-9,21H2.
What are the key properties of 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine?
2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine has a molecular weight of 332.81 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-4-(3-fluorophenoxy)phenyl]-2,3-dihydropyrrol-2-yl]ethanamine is sourced from PubChem (CID 69161967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).