1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine

C30H36FNO4 — CID 141105891

IUPAC1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)C1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C30H36FNO4/c1-21(2)25(32)26-27(33-18-22-12-6-3-7-13-22)28(34-19-23-14-8-4-9-15-23)29(30(31)36-26)35-20-24-16-10-5-11-17-24/h3-17,21,25-30H,18-20,32H2,1-2H3
InChIKeyFSJWKBBKCWNOAT-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.42
Rot. Bonds11

About 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine

1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine (PubChem CID 141105891) has the molecular formula C30H36FNO4 and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine
PubChem CID141105891
Molecular FormulaC30H36FNO4
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)C1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C30H36FNO4/c1-21(2)25(32)26-27(33-18-22-12-6-3-7-13-22)28(34-19-23-14-8-4-9-15-23)29(30(31)36-26)35-20-24-16-10-5-11-17-24/h3-17,21,25-30H,18-20,32H2,1-2H3
InChIKeyFSJWKBBKCWNOAT-UHFFFAOYSA-N
XLogP5.42
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine (CID 141105891) is 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine is CC(C)C(N)C1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine?
The InChIKey is FSJWKBBKCWNOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO4/c1-21(2)25(32)26-27(33-18-22-12-6-3-7-13-22)28(34-19-23-14-8-4-9-15-23)29(30(31)36-26)35-20-24-16-10-5-11-17-24/h3-17,21,25-30H,18-20,32H2,1-2H3.
What are the key properties of 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine?
1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine has a molecular weight of 493.62 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 141105891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).