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

C15H13F2NO3 — CID 60901510

IUPAC2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol
SMILESOC(CNc1ccc2c(c1)OCO2)c1cc(F)ccc1F
InChIInChI=1S/C15H13F2NO3/c16-9-1-3-12(17)11(5-9)13(19)7-18-10-2-4-14-15(6-10)21-8-20-14/h1-6,13,18-19H,7-8H2
InChIKeyDTCKLSGMIPMNFD-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.84
Rot. Bonds4

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

2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol (PubChem CID 60901510) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol
PubChem CID60901510
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol
SMILESOC(CNc1ccc2c(c1)OCO2)c1cc(F)ccc1F
InChIInChI=1S/C15H13F2NO3/c16-9-1-3-12(17)11(5-9)13(19)7-18-10-2-4-14-15(6-10)21-8-20-14/h1-6,13,18-19H,7-8H2
InChIKeyDTCKLSGMIPMNFD-UHFFFAOYSA-N
XLogP2.84
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.84
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-(3-fluorophenyl)ethanol
CID 60901511
2-anilino-1-(2,5-difluorophenyl)ethanol
CID 55026297
1-(2,5-difluorophenyl)-2-(3,4,5-trifluoroanilino)ethanol
CID 62811175
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 52580627
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol
CID 60897392
1-(2,5-difluorophenyl)-2-(2,4,5-trifluoroanilino)ethanol
CID 62815556
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118
4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
CID 79886832
N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
CID 122129534
N-(2-methylbutyl)-1,3-benzodioxol-5-amine
CID 43201672
2-(2,6-difluoro-3-methylanilino)-1-(2,5-difluorophenyl)ethanol
CID 82801499
2-(4-bromo-3-fluoroanilino)-1-(2,4-difluorophenyl)ethanol
CID 65437921

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol (CID 60901510) is 2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol is OC(CNc1ccc2c(c1)OCO2)c1cc(F)ccc1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol?
The InChIKey is DTCKLSGMIPMNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c16-9-1-3-12(17)11(5-9)13(19)7-18-10-2-4-14-15(6-10)21-8-20-14/h1-6,13,18-19H,7-8H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol?
2-(1,3-benzodioxol-5-ylamino)-1-(2,5-difluorophenyl)ethanol has a molecular weight of 293.27 g/mol, XLogP of 2.84, 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-(2,5-difluorophenyl)ethanol is sourced from PubChem (CID 60901510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).