1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol

C14H20F2N2O — CID 103356930

IUPAC1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol
SMILESCCNCc1cc(F)c(N2CCC(C)(O)C2)c(F)c1
InChIInChI=1S/C14H20F2N2O/c1-3-17-8-10-6-11(15)13(12(16)7-10)18-5-4-14(2,19)9-18/h6-7,17,19H,3-5,8-9H2,1-2H3
InChIKeyMRAYJLNFQAAPNE-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.04
Rot. Bonds4

About 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol

1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol (PubChem CID 103356930) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol
PubChem CID103356930
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol
SMILESCCNCc1cc(F)c(N2CCC(C)(O)C2)c(F)c1
InChIInChI=1S/C14H20F2N2O/c1-3-17-8-10-6-11(15)13(12(16)7-10)18-5-4-14(2,19)9-18/h6-7,17,19H,3-5,8-9H2,1-2H3
InChIKeyMRAYJLNFQAAPNE-UHFFFAOYSA-N
XLogP2.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol (CID 103356930) is 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol is CCNCc1cc(F)c(N2CCC(C)(O)C2)c(F)c1.
What is the InChIKey of 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol?
The InChIKey is MRAYJLNFQAAPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c1-3-17-8-10-6-11(15)13(12(16)7-10)18-5-4-14(2,19)9-18/h6-7,17,19H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol?
1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol has a molecular weight of 270.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)-2,6-difluorophenyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103356930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).