(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid

C17H25FO2 — CID 163777992

IUPAC(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
SMILESCC[C@](C)(CCc1ccc(F)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C17H25FO2/c1-6-17(5,15(19)20)10-9-12-7-8-14(18)13(11-12)16(2,3)4/h7-8,11H,6,9-10H2,1-5H3,(H,19,20)/t17-/m1/s1
InChIKeyMMDKXSBAVHVWPC-QGZVFWFLSA-N
MW280.38 g/mol
LogP4.56
Rot. Bonds5

About (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid

(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid (PubChem CID 163777992) has the molecular formula C17H25FO2 and a molecular weight of 280.38 g/mol. Its IUPAC name is (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
PubChem CID163777992
Molecular FormulaC17H25FO2
Molecular Weight280.38 g/mol
Exact Mass280.18
IUPAC Name(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
SMILESCC[C@](C)(CCc1ccc(F)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C17H25FO2/c1-6-17(5,15(19)20)10-9-12-7-8-14(18)13(11-12)16(2,3)4/h7-8,11H,6,9-10H2,1-5H3,(H,19,20)/t17-/m1/s1
InChIKeyMMDKXSBAVHVWPC-QGZVFWFLSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid
CID 171407879
2-tert-butyl-1-fluoro-4-propylbenzene
CID 139403848
4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 158066900
4-(3-tert-butyl-4-fluorophenyl)-2-methylbutan-2-amine
CID 90210068
(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 165028153
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid
CID 67215910
4-(3,4-difluorophenyl)-2,2-difluorobutanoic acid
CID 116839749
(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one
CID 158066903
4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid
CID 165058307
(2S)-1-amino-4-(3-tert-butyl-4-fluorophenyl)butan-2-ol
CID 90210106
2-tert-butyl-1-fluoro-4-(2-methylpropyl)benzene
CID 139403851

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid?
The IUPAC name of (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid (CID 163777992) is (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid.
What is the SMILES notation for (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid?
The canonical SMILES for (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid is CC[C@](C)(CCc1ccc(F)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid?
The InChIKey is MMDKXSBAVHVWPC-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25FO2/c1-6-17(5,15(19)20)10-9-12-7-8-14(18)13(11-12)16(2,3)4/h7-8,11H,6,9-10H2,1-5H3,(H,19,20)/t17-/m1/s1.
What are the key properties of (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid?
(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid has a molecular weight of 280.38 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid is sourced from PubChem (CID 163777992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).