3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid

C18H18F2O2 — CID 174997569

IUPAC3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid
SMILESCC(C)(C)c1c(-c2ccccc2)ccc(C(=O)O)c1C(F)F
InChIInChI=1S/C18H18F2O2/c1-18(2,3)15-12(11-7-5-4-6-8-11)9-10-13(17(21)22)14(15)16(19)20/h4-10,16H,1-3H3,(H,21,22)
InChIKeyFLQVHWMTROAMMG-UHFFFAOYSA-N
MW304.34 g/mol
LogP5.29
Rot. Bonds3

About 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid

3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid (PubChem CID 174997569) has the molecular formula C18H18F2O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid
PubChem CID174997569
Molecular FormulaC18H18F2O2
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid
SMILESCC(C)(C)c1c(-c2ccccc2)ccc(C(=O)O)c1C(F)F
InChIInChI=1S/C18H18F2O2/c1-18(2,3)15-12(11-7-5-4-6-8-11)9-10-13(17(21)22)14(15)16(19)20/h4-10,16H,1-3H3,(H,21,22)
InChIKeyFLQVHWMTROAMMG-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.34
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid?
The IUPAC name of 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid (CID 174997569) is 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid?
The canonical SMILES for 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid is CC(C)(C)c1c(-c2ccccc2)ccc(C(=O)O)c1C(F)F.
What is the InChIKey of 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid?
The InChIKey is FLQVHWMTROAMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O2/c1-18(2,3)15-12(11-7-5-4-6-8-11)9-10-13(17(21)22)14(15)16(19)20/h4-10,16H,1-3H3,(H,21,22).
What are the key properties of 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid?
3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid has a molecular weight of 304.34 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid is sourced from PubChem (CID 174997569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).