4-(3-butoxy-1,1-difluoropropan-2-yl)phenol

C13H18F2O2 — CID 67785021

IUPAC4-(3-butoxy-1,1-difluoropropan-2-yl)phenol
SMILESCCCCOCC(c1ccc(O)cc1)C(F)F
InChIInChI=1S/C13H18F2O2/c1-2-3-8-17-9-12(13(14)15)10-4-6-11(16)7-5-10/h4-7,12-13,16H,2-3,8-9H2,1H3
InChIKeyIVPDGLBCRZQQMB-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.56
Rot. Bonds7

About 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol

4-(3-butoxy-1,1-difluoropropan-2-yl)phenol (PubChem CID 67785021) has the molecular formula C13H18F2O2 and a molecular weight of 244.28 g/mol. Its IUPAC name is 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol.

Molecular Properties

Compound Name4-(3-butoxy-1,1-difluoropropan-2-yl)phenol
PubChem CID67785021
Molecular FormulaC13H18F2O2
Molecular Weight244.28 g/mol
Exact Mass244.13
IUPAC Name4-(3-butoxy-1,1-difluoropropan-2-yl)phenol
SMILESCCCCOCC(c1ccc(O)cc1)C(F)F
InChIInChI=1S/C13H18F2O2/c1-2-3-8-17-9-12(13(14)15)10-4-6-11(16)7-5-10/h4-7,12-13,16H,2-3,8-9H2,1H3
InChIKeyIVPDGLBCRZQQMB-UHFFFAOYSA-N
XLogP3.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol?
The IUPAC name of 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol (CID 67785021) is 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol.
What is the SMILES notation for 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol?
The canonical SMILES for 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol is CCCCOCC(c1ccc(O)cc1)C(F)F.
What is the InChIKey of 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol?
The InChIKey is IVPDGLBCRZQQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2/c1-2-3-8-17-9-12(13(14)15)10-4-6-11(16)7-5-10/h4-7,12-13,16H,2-3,8-9H2,1H3.
What are the key properties of 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol?
4-(3-butoxy-1,1-difluoropropan-2-yl)phenol has a molecular weight of 244.28 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxy-1,1-difluoropropan-2-yl)phenol is sourced from PubChem (CID 67785021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).