2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol

C11H13Cl2FO — CID 167081741

IUPAC2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol
SMILESCCC(C)c1c(C)c(Cl)c(F)c(Cl)c1O
InChIInChI=1S/C11H13Cl2FO/c1-4-5(2)7-6(3)8(12)10(14)9(13)11(7)15/h5,15H,4H2,1-3H3
InChIKeyUAGOPGSCASRBJY-UHFFFAOYSA-N
MW251.13 g/mol
LogP4.66
Rot. Bonds2

About 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol

2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol (PubChem CID 167081741) has the molecular formula C11H13Cl2FO and a molecular weight of 251.13 g/mol. Its IUPAC name is 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol.

Molecular Properties

Compound Name2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol
PubChem CID167081741
Molecular FormulaC11H13Cl2FO
Molecular Weight251.13 g/mol
Exact Mass250.03
IUPAC Name2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol
SMILESCCC(C)c1c(C)c(Cl)c(F)c(Cl)c1O
InChIInChI=1S/C11H13Cl2FO/c1-4-5(2)7-6(3)8(12)10(14)9(13)11(7)15/h5,15H,4H2,1-3H3
InChIKeyUAGOPGSCASRBJY-UHFFFAOYSA-N
XLogP4.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butan-2-yl-2,5,6-trifluoro-4-methylaniline
CID 167081731
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
CID 13127659
4-chloro-2,3-difluoro-6-methyl-5-propan-2-ylphenol
CID 167152305
1-butan-2-yl-2,3,4,5,6-pentamethylbenzene
CID 18724216
2-butan-2-yl-3-hydroxycycloprop-2-en-1-one
CID 139899713
1,2,3,4,5,6-hexa(butan-2-yl)benzene
CID 21482675
sodium 2-chloro-4-ethyl-3,5-dimethyl-6-propan-2-ylphenol
CID 18362565
4-butan-2-yl-3-chloro-5-methylphenol;ethane
CID 169182138
2-(1-aminopropan-2-yl)-6-chloro-4-fluoro-3-methylphenol
CID 117310420
4-butan-2-yl-2-chloro-3-methylphenol
CID 130032518
3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol
CID 165047027
1,2-di(butan-2-yl)-3,4-dimethylnaphthalene
CID 3020866

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol?
The IUPAC name of 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol (CID 167081741) is 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol.
What is the SMILES notation for 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol?
The canonical SMILES for 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol is CCC(C)c1c(C)c(Cl)c(F)c(Cl)c1O.
What is the InChIKey of 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol?
The InChIKey is UAGOPGSCASRBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2FO/c1-4-5(2)7-6(3)8(12)10(14)9(13)11(7)15/h5,15H,4H2,1-3H3.
What are the key properties of 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol?
2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol has a molecular weight of 251.13 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol is sourced from PubChem (CID 167081741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).