1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol

C11H15F2NO2 — CID 171857797

IUPAC1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C11H15F2NO2/c1-14-6-9(15)10(16)7-3-2-4-8(5-7)11(12)13/h2-5,9-11,14-16H,6H2,1H3
InChIKeyXVCQPVKQHMVZAS-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.24
Rot. Bonds5

About 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol

1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol (PubChem CID 171857797) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
PubChem CID171857797
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Name1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C11H15F2NO2/c1-14-6-9(15)10(16)7-3-2-4-8(5-7)11(12)13/h2-5,9-11,14-16H,6H2,1H3
InChIKeyXVCQPVKQHMVZAS-UHFFFAOYSA-N
XLogP1.24
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-iodophenyl)-3-(methylamino)propane-1,2-diol
CID 171859200
3-(methylamino)-1-[3-(methylamino)phenyl]propane-1,2-diol
CID 171857694
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
N-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetamide
CID 171858433
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]urea
CID 171858335
3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
CID 171858976
2-amino-1-[3-(difluoromethyl)phenyl]butan-1-ol
CID 115527154
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid
CID 171858743
[3-(difluoromethyl)phenyl]methanediol
CID 162564421

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol (CID 171857797) is 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cccc(C(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The InChIKey is XVCQPVKQHMVZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2/c1-14-6-9(15)10(16)7-3-2-4-8(5-7)11(12)13/h2-5,9-11,14-16H,6H2,1H3.
What are the key properties of 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol has a molecular weight of 231.24 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171857797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).