2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol

C15H14FNO3 — CID 60901511

IUPAC2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol
SMILESOC(CNc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C15H14FNO3/c16-11-3-1-2-10(6-11)13(18)8-17-12-4-5-14-15(7-12)20-9-19-14/h1-7,13,17-18H,8-9H2
InChIKeyVMMXMDCYJYCKAW-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.70
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol

2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol (PubChem CID 60901511) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol
PubChem CID60901511
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol
SMILESOC(CNc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C15H14FNO3/c16-11-3-1-2-10(6-11)13(18)8-17-12-4-5-14-15(7-12)20-9-19-14/h1-7,13,17-18H,8-9H2
InChIKeyVMMXMDCYJYCKAW-UHFFFAOYSA-N
XLogP2.70
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol
CID 60901510
2-(3,5-difluoroanilino)-1-(3-fluorophenyl)ethanol
CID 60901279
1-(3-fluorophenyl)-2-(4-methylanilino)ethanol
CID 60900339
1-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methylanilino)ethanol
CID 60899161
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol
CID 60897392
2-(4-ethylanilino)-1-(3-fluorophenyl)ethanol
CID 60901648
1-(3-chlorophenyl)-2-(3-fluoroanilino)ethanol
CID 82045084
2-(3-chloro-4-methylanilino)-1-(3-fluorophenyl)ethanol
CID 60898780
N-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 46342795
1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
CID 5298907
(1R)-2-(tert-butylamino)-1-(3-fluorophenyl)ethanol
CID 67354588
1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol
CID 60901147

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol (CID 60901511) is 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol is OC(CNc1ccc2c(c1)OCO2)c1cccc(F)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol?
The InChIKey is VMMXMDCYJYCKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c16-11-3-1-2-10(6-11)13(18)8-17-12-4-5-14-15(7-12)20-9-19-14/h1-7,13,17-18H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol?
2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol has a molecular weight of 275.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 60901511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).