5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol

C15H23F2NO2 — CID 79892333

IUPAC5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol
SMILESCC(C)NCc1cc(F)c(OCCCCCO)c(F)c1
InChIInChI=1S/C15H23F2NO2/c1-11(2)18-10-12-8-13(16)15(14(17)9-12)20-7-5-3-4-6-19/h8-9,11,18-19H,3-7,10H2,1-2H3
InChIKeyPTIOZNBHHVNFBZ-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.00
Rot. Bonds9

About 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol

5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol (PubChem CID 79892333) has the molecular formula C15H23F2NO2 and a molecular weight of 287.35 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol.

Molecular Properties

Compound Name5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol
PubChem CID79892333
Molecular FormulaC15H23F2NO2
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC Name5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol
SMILESCC(C)NCc1cc(F)c(OCCCCCO)c(F)c1
InChIInChI=1S/C15H23F2NO2/c1-11(2)18-10-12-8-13(16)15(14(17)9-12)20-7-5-3-4-6-19/h8-9,11,18-19H,3-7,10H2,1-2H3
InChIKeyPTIOZNBHHVNFBZ-UHFFFAOYSA-N
XLogP3.00
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]butan-1-ol
CID 79891366
N-[(3,5-difluoro-4-pent-4-enoxyphenyl)methyl]propan-2-amine
CID 79892106
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
6-[2,6-difluoro-4-(hydroxymethyl)phenoxy]hexan-1-ol
CID 107704167
6-[4-(aminomethyl)-2,6-difluorophenoxy]hexan-1-ol
CID 107702733
N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine
CID 79891870
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
N-[[3,5-difluoro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 79883268
2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]-N-propylanilino]ethanol
CID 63075915
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol?
The IUPAC name of 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol (CID 79892333) is 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol.
What is the SMILES notation for 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol?
The canonical SMILES for 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol is CC(C)NCc1cc(F)c(OCCCCCO)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol?
The InChIKey is PTIOZNBHHVNFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO2/c1-11(2)18-10-12-8-13(16)15(14(17)9-12)20-7-5-3-4-6-19/h8-9,11,18-19H,3-7,10H2,1-2H3.
What are the key properties of 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol?
5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol has a molecular weight of 287.35 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol is sourced from PubChem (CID 79892333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).