1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol

C13H19F2NO2 — CID 64814224

IUPAC1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol
SMILESCC(O)(CN)CCCCOc1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO2/c1-13(17,9-16)6-2-3-7-18-10-4-5-11(14)12(15)8-10/h4-5,8,17H,2-3,6-7,9,16H2,1H3
InChIKeyBCKKCBNFDSXTLX-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.22
Rot. Bonds7

About 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol

1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol (PubChem CID 64814224) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol
PubChem CID64814224
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol
SMILESCC(O)(CN)CCCCOc1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO2/c1-13(17,9-16)6-2-3-7-18-10-4-5-11(14)12(15)8-10/h4-5,8,17H,2-3,6-7,9,16H2,1H3
InChIKeyBCKKCBNFDSXTLX-UHFFFAOYSA-N
XLogP2.22
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.22
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

6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
1-amino-6-(3,5-dimethylphenoxy)-2-methylhexan-2-ol
CID 64813377
1-amino-2-methyl-6-quinolin-7-yloxyhexan-2-ol
CID 107315657
1-amino-2-methyl-5-phenoxypentan-2-ol
CID 64814632
5-[2-(3,4-difluorophenoxy)ethoxy]pentan-1-amine
CID 82353668
5-(4-bromo-3-fluorophenoxy)-2,2-dimethylpentan-1-amine
CID 65256229
1-amino-4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 64815058
1-amino-4-(2,3-dihydro-1H-inden-5-yloxy)-2-methylbutan-2-ol
CID 64814616
1-amino-4-[4-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 64819436
4-(3,4-difluorophenoxy)-2-(ethylamino)-2-methylbutan-1-ol
CID 64808141
6-(4-bromo-3-fluorophenoxy)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711864
1-[2-(3,4-difluorophenoxy)ethyl]-1-methylhydrazine
CID 82282452

Frequently Asked Questions

What is the IUPAC name of 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol?
The IUPAC name of 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol (CID 64814224) is 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol.
What is the SMILES notation for 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol?
The canonical SMILES for 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol is CC(O)(CN)CCCCOc1ccc(F)c(F)c1.
What is the InChIKey of 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol?
The InChIKey is BCKKCBNFDSXTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-13(17,9-16)6-2-3-7-18-10-4-5-11(14)12(15)8-10/h4-5,8,17H,2-3,6-7,9,16H2,1H3.
What are the key properties of 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol?
1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol has a molecular weight of 259.30 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol is sourced from PubChem (CID 64814224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).