1-butoxy-2,2-difluoro-3-iodopropan-1-ol

C7H13F2IO2 — CID 167313446

IUPAC1-butoxy-2,2-difluoro-3-iodopropan-1-ol
SMILESCCCCOC(O)C(F)(F)CI
InChIInChI=1S/C7H13F2IO2/c1-2-3-4-12-6(11)7(8,9)5-10/h6,11H,2-5H2,1H3
InChIKeyBOZQDJCTYCECGL-UHFFFAOYSA-N
MW294.08 g/mol
LogP2.19
Rot. Bonds6

About 1-butoxy-2,2-difluoro-3-iodopropan-1-ol

1-butoxy-2,2-difluoro-3-iodopropan-1-ol (PubChem CID 167313446) has the molecular formula C7H13F2IO2 and a molecular weight of 294.08 g/mol. Its IUPAC name is 1-butoxy-2,2-difluoro-3-iodopropan-1-ol.

Molecular Properties

Compound Name1-butoxy-2,2-difluoro-3-iodopropan-1-ol
PubChem CID167313446
Molecular FormulaC7H13F2IO2
Molecular Weight294.08 g/mol
Exact Mass293.99
IUPAC Name1-butoxy-2,2-difluoro-3-iodopropan-1-ol
SMILESCCCCOC(O)C(F)(F)CI
InChIInChI=1S/C7H13F2IO2/c1-2-3-4-12-6(11)7(8,9)5-10/h6,11H,2-5H2,1H3
InChIKeyBOZQDJCTYCECGL-UHFFFAOYSA-N
XLogP2.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.08
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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1,1,1-trifluoro-6-nonoxyhexan-2-ol
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(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470
4,4,4-trifluoro-3-heptoxybutan-1-ol
CID 19905066
1-butoxyoctane-1,8-diol
CID 87774765
1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane
CID 15600788
1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
icosoxymethanediol
CID 175975847

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,2-difluoro-3-iodopropan-1-ol?
The IUPAC name of 1-butoxy-2,2-difluoro-3-iodopropan-1-ol (CID 167313446) is 1-butoxy-2,2-difluoro-3-iodopropan-1-ol.
What is the SMILES notation for 1-butoxy-2,2-difluoro-3-iodopropan-1-ol?
The canonical SMILES for 1-butoxy-2,2-difluoro-3-iodopropan-1-ol is CCCCOC(O)C(F)(F)CI.
What is the InChIKey of 1-butoxy-2,2-difluoro-3-iodopropan-1-ol?
The InChIKey is BOZQDJCTYCECGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2IO2/c1-2-3-4-12-6(11)7(8,9)5-10/h6,11H,2-5H2,1H3.
What are the key properties of 1-butoxy-2,2-difluoro-3-iodopropan-1-ol?
1-butoxy-2,2-difluoro-3-iodopropan-1-ol has a molecular weight of 294.08 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,2-difluoro-3-iodopropan-1-ol is sourced from PubChem (CID 167313446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).