5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol

C15H15F2NO2 — CID 107706359

IUPAC5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCc1ccc(F)c(F)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C15H15F2NO2/c1-9(11-5-12(19)7-13(20)6-11)18-8-10-2-3-14(16)15(17)4-10/h2-7,9,18-20H,8H2,1H3
InChIKeyDTBGNZOZEHSGLR-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.23
Rot. Bonds4

About 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol

5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol (PubChem CID 107706359) has the molecular formula C15H15F2NO2 and a molecular weight of 279.29 g/mol. Its IUPAC name is 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol
PubChem CID107706359
Molecular FormulaC15H15F2NO2
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCc1ccc(F)c(F)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C15H15F2NO2/c1-9(11-5-12(19)7-13(20)6-11)18-8-10-2-3-14(16)15(17)4-10/h2-7,9,18-20H,8H2,1H3
InChIKeyDTBGNZOZEHSGLR-UHFFFAOYSA-N
XLogP3.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371436
1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62121099
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82878666
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
2-fluoro-4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 96934858
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
CID 103602829
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
4-[1-[(4-fluorophenyl)methylamino]ethyl]phenol
CID 43194830
2,6-difluoro-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349588
N-[(3-bromophenyl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 43221580
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorophenol
CID 107685896

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol (CID 107706359) is 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol is CC(NCc1ccc(F)c(F)c1)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol?
The InChIKey is DTBGNZOZEHSGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2/c1-9(11-5-12(19)7-13(20)6-11)18-8-10-2-3-14(16)15(17)4-10/h2-7,9,18-20H,8H2,1H3.
What are the key properties of 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol?
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol has a molecular weight of 279.29 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107706359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).