3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid

C14H18F2O2 — CID 116838224

IUPAC3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid
SMILESCc1ccc(C(C)(C)C)cc1CC(F)(F)C(=O)O
InChIInChI=1S/C14H18F2O2/c1-9-5-6-11(13(2,3)4)7-10(9)8-14(15,16)12(17)18/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyVCTLEAVHIJNQTC-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.55
Rot. Bonds3

About 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid

3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid (PubChem CID 116838224) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid
PubChem CID116838224
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid
SMILESCc1ccc(C(C)(C)C)cc1CC(F)(F)C(=O)O
InChIInChI=1S/C14H18F2O2/c1-9-5-6-11(13(2,3)4)7-10(9)8-14(15,16)12(17)18/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyVCTLEAVHIJNQTC-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid
CID 94770916
2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
CID 82496644
2,2-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 116838235
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170095
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
[5-(2-fluoropropan-2-yl)-2-methylphenyl]methanol
CID 84658586
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
2-(3,4-dimethylphenyl)-2,2-difluoroacetic acid
CID 39058323
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
CID 105372510

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid (CID 116838224) is 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid is Cc1ccc(C(C)(C)C)cc1CC(F)(F)C(=O)O.
What is the InChIKey of 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid?
The InChIKey is VCTLEAVHIJNQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-9-5-6-11(13(2,3)4)7-10(9)8-14(15,16)12(17)18/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid?
3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid has a molecular weight of 256.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 116838224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).