(4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone

C18H18F2O — CID 82798017

IUPAC(4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)c2ccc(C(C)(C)C)cc2)c1F
InChIInChI=1S/C18H18F2O/c1-11-5-10-14(19)15(16(11)20)17(21)12-6-8-13(9-7-12)18(2,3)4/h5-10H,1-4H3
InChIKeyQYXUMKIEEYBFDV-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.80
Rot. Bonds2

About (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone

(4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 82798017) has the molecular formula C18H18F2O and a molecular weight of 288.34 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID82798017
Molecular FormulaC18H18F2O
Molecular Weight288.34 g/mol
Exact Mass288.13
IUPAC Name(4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)c2ccc(C(C)(C)C)cc2)c1F
InChIInChI=1S/C18H18F2O/c1-11-5-10-14(19)15(16(11)20)17(21)12-6-8-13(9-7-12)18(2,3)4/h5-10H,1-4H3
InChIKeyQYXUMKIEEYBFDV-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone (CID 82798017) is (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)c2ccc(C(C)(C)C)cc2)c1F.
What is the InChIKey of (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is QYXUMKIEEYBFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O/c1-11-5-10-14(19)15(16(11)20)17(21)12-6-8-13(9-7-12)18(2,3)4/h5-10H,1-4H3.
What are the key properties of (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone?
(4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 288.34 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 82798017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).