difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol

C13H22F3NO2 — CID 145244610

IUPACdifluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol
SMILESCC.CNCc1cc(C(O)CO)ccc1F.FCF
InChIInChI=1S/C10H14FNO2.C2H6.CH2F2/c1-12-5-8-4-7(10(14)6-13)2-3-9(8)11;1-2;2-1-3/h2-4,10,12-14H,5-6H2,1H3;1-2H3;1H2
InChIKeyXMHPJVVUUJWYFS-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.48
Rot. Bonds4

About difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol

difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol (PubChem CID 145244610) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Namedifluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol
PubChem CID145244610
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Namedifluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol
SMILESCC.CNCc1cc(C(O)CO)ccc1F.FCF
InChIInChI=1S/C10H14FNO2.C2H6.CH2F2/c1-12-5-8-4-7(10(14)6-13)2-3-9(8)11;1-2;2-1-3/h2-4,10,12-14H,5-6H2,1H3;1-2H3;1H2
InChIKeyXMHPJVVUUJWYFS-UHFFFAOYSA-N
XLogP2.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)ethane-1,2-diol
CID 71469386
difluoromethane;ethane;1-(5-ethenyl-2-fluorophenyl)-N-methylmethanamine
CID 145244546
1-(3-bromo-4-fluorophenyl)ethane-1,2-diol
CID 70906663
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
4-fluoro-N,N-dimethyl-3-(methylaminomethyl)aniline
CID 84750842
1-[5-(4-chlorophenyl)-2-fluorophenyl]-N-methylmethanamine
CID 54911684
1-(4-fluoro-3-phenylphenyl)-2-(methylamino)ethanol
CID 117365234
(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethane-1,2-diol
CID 70910103
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
N-cyclopropyl-4-fluoro-3-(methylaminomethyl)benzamide;ethane
CID 142344711
(1R)-1-(3,4-difluorophenyl)propan-1-ol
CID 58995112
(1R)-1-(3,4-difluorophenyl)propan-1-ol;(1S)-1-(3,4-difluorophenyl)propan-1-ol
CID 159931966

Frequently Asked Questions

What is the IUPAC name of difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol?
The IUPAC name of difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol (CID 145244610) is difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol?
The canonical SMILES for difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol is CC.CNCc1cc(C(O)CO)ccc1F.FCF.
What is the InChIKey of difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol?
The InChIKey is XMHPJVVUUJWYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO2.C2H6.CH2F2/c1-12-5-8-4-7(10(14)6-13)2-3-9(8)11;1-2;2-1-3/h2-4,10,12-14H,5-6H2,1H3;1-2H3;1H2.
What are the key properties of difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol?
difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol has a molecular weight of 281.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;ethane;1-[4-fluoro-3-(methylaminomethyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 145244610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).