5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol

C11H12ClFO — CID 130034498

IUPAC5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol
SMILESC=CCc1c(O)c(C)c(C)c(F)c1Cl
InChIInChI=1S/C11H12ClFO/c1-4-5-8-9(12)10(13)6(2)7(3)11(8)14/h4,14H,1,5H2,2-3H3
InChIKeySMULZADVUNLRHE-UHFFFAOYSA-N
MW214.67 g/mol
LogP3.53
Rot. Bonds2

About 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol

5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol (PubChem CID 130034498) has the molecular formula C11H12ClFO and a molecular weight of 214.67 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol.

Molecular Properties

Compound Name5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol
PubChem CID130034498
Molecular FormulaC11H12ClFO
Molecular Weight214.67 g/mol
Exact Mass214.06
IUPAC Name5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol
SMILESC=CCc1c(O)c(C)c(C)c(F)c1Cl
InChIInChI=1S/C11H12ClFO/c1-4-5-8-9(12)10(13)6(2)7(3)11(8)14/h4,14H,1,5H2,2-3H3
InChIKeySMULZADVUNLRHE-UHFFFAOYSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2,3,5-trimethylphenol
CID 246772
Phenol, chloro-5-methyl-2-(1-methylethyl)-
CID 458137
4-Chloro-2,3,6-trimethylphenol
CID 262102
6-Chloro-4'-fluoro-4-methyl-[1,1'-biphenyl]-2-ol
CID 145721854
4-Chloro-4'-fluoro-6-methyl-[1,1'-biphenyl]-2-ol
CID 145721895
Chlorodimethylethyl-phenol
CID 129704274
4-Chloro-3,5-dimethyl-6-ethylphenol
CID 15007724
3-Chloro-5-(5-fluoro-2-methylphenyl)phenol
CID 53221245
4-Chloro-2-phenyl-3,5-bis(trifluoromethyl)phenol
CID 57271832
3-(4-Chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol
CID 58077892
5-Chloro-2-(difluoromethyl)-3-methylphenol
CID 59058133
6-Chloro-7-fluoro-3-methylnaphthalen-1-ol
CID 67126148

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol?
The IUPAC name of 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol (CID 130034498) is 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol.
What is the SMILES notation for 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol?
The canonical SMILES for 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol is C=CCc1c(O)c(C)c(C)c(F)c1Cl.
What is the InChIKey of 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol?
The InChIKey is SMULZADVUNLRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO/c1-4-5-8-9(12)10(13)6(2)7(3)11(8)14/h4,14H,1,5H2,2-3H3.
What are the key properties of 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol?
5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol has a molecular weight of 214.67 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2,3-dimethyl-6-prop-2-enylphenol is sourced from PubChem (CID 130034498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).