1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol

C16H18FNO3 — CID 134951014

IUPAC1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol
SMILESCOc1ccc(C(O)CNc2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H18FNO3/c1-20-15-8-3-11(9-16(15)21-2)14(19)10-18-13-6-4-12(17)5-7-13/h3-9,14,18-19H,10H2,1-2H3
InChIKeyITCQJJLYPSFWLO-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.99
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol

1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol (PubChem CID 134951014) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol
PubChem CID134951014
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol
SMILESCOc1ccc(C(O)CNc2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H18FNO3/c1-20-15-8-3-11(9-16(15)21-2)14(19)10-18-13-6-4-12(17)5-7-13/h3-9,14,18-19H,10H2,1-2H3
InChIKeyITCQJJLYPSFWLO-UHFFFAOYSA-N
XLogP2.99
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol (CID 134951014) is 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol is COc1ccc(C(O)CNc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol?
The InChIKey is ITCQJJLYPSFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-20-15-8-3-11(9-16(15)21-2)14(19)10-18-13-6-4-12(17)5-7-13/h3-9,14,18-19H,10H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol?
1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol has a molecular weight of 291.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(4-fluoroanilino)ethanol is sourced from PubChem (CID 134951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).