2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol

C9H8Cl3FO — CID 156531016

IUPAC2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol
SMILESCC(C)c1c(F)c(O)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl3FO/c1-3(2)4-5(10)6(11)7(12)9(14)8(4)13/h3,14H,1-2H3
InChIKeyGHRAJLLIEMZLLF-UHFFFAOYSA-N
MW257.52 g/mol
LogP4.61
Rot. Bonds1

About 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol

2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol (PubChem CID 156531016) has the molecular formula C9H8Cl3FO and a molecular weight of 257.52 g/mol. Its IUPAC name is 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol.

Molecular Properties

Compound Name2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol
PubChem CID156531016
Molecular FormulaC9H8Cl3FO
Molecular Weight257.52 g/mol
Exact Mass255.96
IUPAC Name2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol
SMILESCC(C)c1c(F)c(O)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl3FO/c1-3(2)4-5(10)6(11)7(12)9(14)8(4)13/h3,14H,1-2H3
InChIKeyGHRAJLLIEMZLLF-UHFFFAOYSA-N
XLogP4.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,3,5-trifluoro-6-propan-2-ylphenol;5-chloro-2,3,4-trifluoro-6-propan-2-ylphenol;2,3-dichloro-4,5-difluoro-6-propan-2-ylphenol;3,4-dichloro-2,5-difluoro-6-propan-2-ylphenol;4,5-dichloro-2,3-difluoro-6-propan-2-ylphenol;2,3,4,5-tetrachloro-6-propan-2-ylphenol;2,3,4,5-tetrafluoro-6-propan-2-ylphenol;2,3,4-trichloro-5-fluoro-6-propan-2-ylphenol;2,3,5-trichloro-4-fluoro-6-propan-2-ylphenol;3,4,5-trichloro-2-fluoro-6-propan-2-ylphenol
CID 163970863
4-chloro-2,3-difluoro-6-methyl-5-propan-2-ylphenol
CID 167152305
1,3-dichloro-2,4,5-trifluoro-6-propan-2-ylbenzene
CID 170123735
3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline
CID 156531103
1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
CID 170123757
1,2,5-trichloro-3-fluoro-4-methyl-6-propan-2-ylbenzene
CID 167303286
2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline
CID 156531013
2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline
CID 156531002
3,4,5-trichloro-2,6-di(propan-2-yl)aniline
CID 141053137
1,2,3,4-tetrafluoro-5,6-di(propan-2-yl)benzene
CID 150741990
methylmercury;2,3,4,5,6-pentachlorophenol
CID 22190
3-chloro-2,4,5-trifluoro-6-propan-2-ylaniline
CID 156531072

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol?
The IUPAC name of 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol (CID 156531016) is 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol.
What is the SMILES notation for 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol?
The canonical SMILES for 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol is CC(C)c1c(F)c(O)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol?
The InChIKey is GHRAJLLIEMZLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3FO/c1-3(2)4-5(10)6(11)7(12)9(14)8(4)13/h3,14H,1-2H3.
What are the key properties of 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol?
2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol has a molecular weight of 257.52 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol is sourced from PubChem (CID 156531016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).