6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid

C14H19F2NO3 — CID 82316123

IUPAC6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNCC(O)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO3/c15-10-5-6-12(16)11(8-10)13(18)9-17-7-3-1-2-4-14(19)20/h5-6,8,13,17-18H,1-4,7,9H2,(H,19,20)
InChIKeyQXLQGNZZETVQLE-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.23
Rot. Bonds9

About 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid

6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid (PubChem CID 82316123) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid
PubChem CID82316123
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNCC(O)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO3/c15-10-5-6-12(16)11(8-10)13(18)9-17-7-3-1-2-4-14(19)20/h5-6,8,13,17-18H,1-4,7,9H2,(H,19,20)
InChIKeyQXLQGNZZETVQLE-UHFFFAOYSA-N
XLogP2.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-difluorophenyl)-5-hydroxypentanoic acid
CID 43117843
1-(2,5-difluorophenyl)-2-(4-methylpentylamino)ethanol
CID 54893307
1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905559
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]butanamide
CID 54937600
1-(2,5-difluorophenyl)-2-(3-propoxypropylamino)ethanol
CID 82944241
1-(2,5-difluorophenyl)-2-[2-(3-fluorophenyl)ethylamino]ethanol
CID 60908570
2-anilino-1-(2,5-difluorophenyl)ethanol
CID 55026297
2-(2,6-difluoro-3-methylanilino)-1-(2,5-difluorophenyl)ethanol
CID 82801499
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118
1-(2,5-difluorophenyl)-2-(2,4,5-trifluoroanilino)ethanol
CID 62815556
1-(2,5-difluorophenyl)-2-(3,4,5-trifluoroanilino)ethanol
CID 62811175
1-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-ethylpentan-2-ol
CID 106285464

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid (CID 82316123) is 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid is O=C(O)CCCCCNCC(O)c1cc(F)ccc1F.
What is the InChIKey of 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid?
The InChIKey is QXLQGNZZETVQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c15-10-5-6-12(16)11(8-10)13(18)9-17-7-3-1-2-4-14(19)20/h5-6,8,13,17-18H,1-4,7,9H2,(H,19,20).
What are the key properties of 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid?
6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid is sourced from PubChem (CID 82316123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).