3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol

C14H22FNO3 — CID 107688548

IUPAC3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol
SMILESCC(C)(C)NCc1ccc(OCC(O)CO)c(F)c1
InChIInChI=1S/C14H22FNO3/c1-14(2,3)16-7-10-4-5-13(12(15)6-10)19-9-11(18)8-17/h4-6,11,16-18H,7-9H2,1-3H3
InChIKeyMOPFQBKDVXPVRO-UHFFFAOYSA-N
MW271.33 g/mol
LogP1.45
Rot. Bonds6

About 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol

3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol (PubChem CID 107688548) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol
PubChem CID107688548
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Name3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol
SMILESCC(C)(C)NCc1ccc(OCC(O)CO)c(F)c1
InChIInChI=1S/C14H22FNO3/c1-14(2,3)16-7-10-4-5-13(12(15)6-10)19-9-11(18)8-17/h4-6,11,16-18H,7-9H2,1-3H3
InChIKeyMOPFQBKDVXPVRO-UHFFFAOYSA-N
XLogP1.45
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-3-ethoxypropan-2-ol
CID 107688365
3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 107688661
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2-methylbutan-2-ol
CID 107688569
N-[[3-fluoro-4-(3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107688358
N-[(3-fluoro-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 59768400
N-[[4-[(Z)-2,3-dichloroprop-2-enoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107688427
N-[[3-fluoro-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 107688368
1,1,1-trifluoro-3-[2-fluoro-4-(methylaminomethyl)phenoxy]propan-2-ol
CID 107686792
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 107891161
1-[5-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 63055789
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 107688351

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol (CID 107688548) is 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol is CC(C)(C)NCc1ccc(OCC(O)CO)c(F)c1.
What is the InChIKey of 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol?
The InChIKey is MOPFQBKDVXPVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-14(2,3)16-7-10-4-5-13(12(15)6-10)19-9-11(18)8-17/h4-6,11,16-18H,7-9H2,1-3H3.
What are the key properties of 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol?
3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol has a molecular weight of 271.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]propane-1,2-diol is sourced from PubChem (CID 107688548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).