3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol

C12H17F2NO2 — CID 66170679

IUPAC3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol
SMILESCC(NCC(C)(O)CO)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO2/c1-8(15-6-12(2,17)7-16)10-5-9(13)3-4-11(10)14/h3-5,8,15-17H,6-7H2,1-2H3
InChIKeyXHXMRNKYEYYRGJ-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.36
Rot. Bonds5

About 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol

3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol (PubChem CID 66170679) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol
PubChem CID66170679
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol
SMILESCC(NCC(C)(O)CO)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO2/c1-8(15-6-12(2,17)7-16)10-5-9(13)3-4-11(10)14/h3-5,8,15-17H,6-7H2,1-2H3
InChIKeyXHXMRNKYEYYRGJ-UHFFFAOYSA-N
XLogP1.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[1-[(2-hydroxy-2-methylpentyl)amino]ethyl]phenol
CID 113429342
N-[1-(2,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 55176100
3-[1-(2-hydroxyphenyl)ethylamino]-2-methylpropane-1,2-diol
CID 66171279
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
4-[1-(2,5-difluorophenyl)ethylamino]butan-2-ol
CID 64912368
N-[1-(2,5-difluorophenyl)ethyl]-3-methoxy-3-methylbutan-1-amine
CID 102977960
(2R)-2-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]propan-1-ol
CID 93082624
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
2-[1-(2,5-difluorophenyl)ethylamino]acetamide
CID 16773661
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
4-fluoro-2-[1-(2,2,3-trimethylbutylamino)ethyl]phenol
CID 102613622
N-[1-(2,4-difluorophenyl)ethyl]-2-methoxy-2-methylpropan-1-amine
CID 113245730

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol (CID 66170679) is 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol is CC(NCC(C)(O)CO)c1cc(F)ccc1F.
What is the InChIKey of 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol?
The InChIKey is XHXMRNKYEYYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-8(15-6-12(2,17)7-16)10-5-9(13)3-4-11(10)14/h3-5,8,15-17H,6-7H2,1-2H3.
What are the key properties of 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol?
3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol has a molecular weight of 245.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-difluorophenyl)ethylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66170679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).