[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol

C13H18F2N2O — CID 112626635

IUPAC[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol
SMILESCNCc1cc(F)c(N2CCC(CO)C2)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-16-6-10-4-11(14)13(12(15)5-10)17-3-2-9(7-17)8-18/h4-5,9,16,18H,2-3,6-8H2,1H3
InChIKeyHKYAJTHDYKMSMH-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.50
Rot. Bonds4

About [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol

[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol (PubChem CID 112626635) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol
PubChem CID112626635
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol
SMILESCNCc1cc(F)c(N2CCC(CO)C2)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-16-6-10-4-11(14)13(12(15)5-10)17-3-2-9(7-17)8-18/h4-5,9,16,18H,2-3,6-8H2,1H3
InChIKeyHKYAJTHDYKMSMH-UHFFFAOYSA-N
XLogP1.50
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.50
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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Related Compounds

[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626308
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
[1-[2,6-difluoro-4-(propylaminomethyl)phenyl]piperidin-4-yl]methanol
CID 63052099
1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine
CID 66371529
[1-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626609
[1-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626287
[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanol
CID 64868848
1-[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]-N-methylmethanamine
CID 63051245
1-[2,6-difluoro-4-(hydroxymethyl)phenyl]-N-methylpiperidine-3-carboxamide
CID 103196736
[3,5-difluoro-4-(3-methoxypiperidin-1-yl)phenyl]methanol
CID 102960143
1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol
CID 114679353
[1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanol
CID 64865831

Frequently Asked Questions

What is the IUPAC name of [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol (CID 112626635) is [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol is CNCc1cc(F)c(N2CCC(CO)C2)c(F)c1.
What is the InChIKey of [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol?
The InChIKey is HKYAJTHDYKMSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-16-6-10-4-11(14)13(12(15)5-10)17-3-2-9(7-17)8-18/h4-5,9,16,18H,2-3,6-8H2,1H3.
What are the key properties of [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol?
[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol has a molecular weight of 256.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 112626635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).