3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol

C13H18FNO3 — CID 112609791

IUPAC3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol
SMILESOCC(O)COc1c(F)cccc1CNC1CC1
InChIInChI=1S/C13H18FNO3/c14-12-3-1-2-9(6-15-10-4-5-10)13(12)18-8-11(17)7-16/h1-3,10-11,15-17H,4-8H2
InChIKeyXQTVAOCVYYUBOP-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.81
Rot. Bonds7

About 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol

3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol (PubChem CID 112609791) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol
PubChem CID112609791
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol
SMILESOCC(O)COc1c(F)cccc1CNC1CC1
InChIInChI=1S/C13H18FNO3/c14-12-3-1-2-9(6-15-10-4-5-10)13(12)18-8-11(17)7-16/h1-3,10-11,15-17H,4-8H2
InChIKeyXQTVAOCVYYUBOP-UHFFFAOYSA-N
XLogP0.81
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol
CID 112609889
3-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]propane-1,2-diol
CID 112609987
3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 112610784
1-(2-chloro-6-fluorophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 83050665
N-[(2-butoxy-3-fluorophenyl)methyl]cyclopropanamine
CID 112609819
N-[[2-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]cyclopropanamine
CID 115953688
methyl 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propanoate
CID 112609795
N-[[3-fluoro-2-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106450602
1-[2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-3-methoxypropan-2-ol
CID 63931067
N-[[3-fluoro-2-(1-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 115953564
N-[[3-fluoro-2-(oxan-4-yloxy)phenyl]methyl]cyclopropanamine
CID 112609785
1-[2-fluoro-6-(methylaminomethyl)phenoxy]propan-2-ol
CID 112608730

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol (CID 112609791) is 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol is OCC(O)COc1c(F)cccc1CNC1CC1.
What is the InChIKey of 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol?
The InChIKey is XQTVAOCVYYUBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c14-12-3-1-2-9(6-15-10-4-5-10)13(12)18-8-11(17)7-16/h1-3,10-11,15-17H,4-8H2.
What are the key properties of 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol?
3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol has a molecular weight of 255.29 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(cyclopropylamino)methyl]-6-fluorophenoxy]propane-1,2-diol is sourced from PubChem (CID 112609791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).