[3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone

C16H21F2NO3 — CID 138973124

IUPAC[3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(C(F)(F)CCCCO)c1)N1CCOCC1
InChIInChI=1S/C16H21F2NO3/c17-16(18,6-1-2-9-20)14-5-3-4-13(12-14)15(21)19-7-10-22-11-8-19/h3-5,12,20H,1-2,6-11H2
InChIKeyYPBCLWWRJOUKRW-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.41
Rot. Bonds6

About [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone

[3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone (PubChem CID 138973124) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone
PubChem CID138973124
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name[3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(C(F)(F)CCCCO)c1)N1CCOCC1
InChIInChI=1S/C16H21F2NO3/c17-16(18,6-1-2-9-20)14-5-3-4-13(12-14)15(21)19-7-10-22-11-8-19/h3-5,12,20H,1-2,6-11H2
InChIKeyYPBCLWWRJOUKRW-UHFFFAOYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone (CID 138973124) is [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone is O=C(c1cccc(C(F)(F)CCCCO)c1)N1CCOCC1.
What is the InChIKey of [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is YPBCLWWRJOUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c17-16(18,6-1-2-9-20)14-5-3-4-13(12-14)15(21)19-7-10-22-11-8-19/h3-5,12,20H,1-2,6-11H2.
What are the key properties of [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone?
[3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 313.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoro-5-hydroxypentyl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 138973124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).