1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol

C18H20ClFO — CID 115831158

IUPAC1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol
SMILESCC(C)(C)c1ccccc1C(O)Cc1cccc(F)c1Cl
InChIInChI=1S/C18H20ClFO/c1-18(2,3)14-9-5-4-8-13(14)16(21)11-12-7-6-10-15(20)17(12)19/h4-10,16,21H,11H2,1-3H3
InChIKeyVWCVYPPJPJIKIR-UHFFFAOYSA-N
MW306.81 g/mol
LogP5.05
Rot. Bonds3

About 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol

1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol (PubChem CID 115831158) has the molecular formula C18H20ClFO and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol
PubChem CID115831158
Molecular FormulaC18H20ClFO
Molecular Weight306.81 g/mol
Exact Mass306.12
IUPAC Name1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol
SMILESCC(C)(C)c1ccccc1C(O)Cc1cccc(F)c1Cl
InChIInChI=1S/C18H20ClFO/c1-18(2,3)14-9-5-4-8-13(14)16(21)11-12-7-6-10-15(20)17(12)19/h4-10,16,21H,11H2,1-3H3
InChIKeyVWCVYPPJPJIKIR-UHFFFAOYSA-N
XLogP5.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.81
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-(2-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)ethanol
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2-(2-chloro-3-fluorophenyl)-1-quinoxalin-5-ylethanol
CID 105124141
1-(5-tert-butylthiophen-2-yl)-2-(2-chloro-3-fluorophenyl)ethanol
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2-(3-chloro-2-fluorophenyl)-1-(2-fluorophenyl)ethanol
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2-(2,3-dichlorophenyl)-1-(2,3-difluorophenyl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol?
The IUPAC name of 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol (CID 115831158) is 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol.
What is the SMILES notation for 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol?
The canonical SMILES for 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol is CC(C)(C)c1ccccc1C(O)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol?
The InChIKey is VWCVYPPJPJIKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO/c1-18(2,3)14-9-5-4-8-13(14)16(21)11-12-7-6-10-15(20)17(12)19/h4-10,16,21H,11H2,1-3H3.
What are the key properties of 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol?
1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol has a molecular weight of 306.81 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol is sourced from PubChem (CID 115831158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).