2,3-difluoro-4-hexylphenol

C12H16F2O — CID 19910978

IUPAC2,3-difluoro-4-hexylphenol
SMILESCCCCCCc1ccc(O)c(F)c1F
InChIInChI=1S/C12H16F2O/c1-2-3-4-5-6-9-7-8-10(15)12(14)11(9)13/h7-8,15H,2-6H2,1H3
InChIKeyCRSQDBKLCIBFMU-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.79
Rot. Bonds5

About 2,3-difluoro-4-hexylphenol

2,3-difluoro-4-hexylphenol (PubChem CID 19910978) has the molecular formula C12H16F2O and a molecular weight of 214.26 g/mol. Its IUPAC name is 2,3-difluoro-4-hexylphenol.

Molecular Properties

Compound Name2,3-difluoro-4-hexylphenol
PubChem CID19910978
Molecular FormulaC12H16F2O
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2,3-difluoro-4-hexylphenol
SMILESCCCCCCc1ccc(O)c(F)c1F
InChIInChI=1S/C12H16F2O/c1-2-3-4-5-6-9-7-8-10(15)12(14)11(9)13/h7-8,15H,2-6H2,1H3
InChIKeyCRSQDBKLCIBFMU-UHFFFAOYSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-propylphenol
CID 14495704
2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
CID 67848202
2,3-difluoro-1-hexyl-4-iodobenzene
CID 19911038
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
4,5-didecylbenzene-1,2-diol
CID 15667809
4-tricosylbenzene-1,3-diol
CID 101133990
3,4-diheptyl-2-hexylphenol
CID 66866250
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
1-butyl-4-ethyl-2,3-difluorobenzene
CID 139904703
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
5-amino-2-nonylphenol
CID 152595596

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-hexylphenol?
The IUPAC name of 2,3-difluoro-4-hexylphenol (CID 19910978) is 2,3-difluoro-4-hexylphenol.
What is the SMILES notation for 2,3-difluoro-4-hexylphenol?
The canonical SMILES for 2,3-difluoro-4-hexylphenol is CCCCCCc1ccc(O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-hexylphenol?
The InChIKey is CRSQDBKLCIBFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O/c1-2-3-4-5-6-9-7-8-10(15)12(14)11(9)13/h7-8,15H,2-6H2,1H3.
What are the key properties of 2,3-difluoro-4-hexylphenol?
2,3-difluoro-4-hexylphenol has a molecular weight of 214.26 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-hexylphenol is sourced from PubChem (CID 19910978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).