4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

C10H5F7O2 — CID 12040605

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H5F7O2/c11-8(9(12,13)14,10(15,16)17)6-3-1-5(2-4-6)7(18)19/h1-4H,(H,18,19)
InChIKeyNIVQJMYIRBMXQV-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.67
Rot. Bonds2

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid (PubChem CID 12040605) has the molecular formula C10H5F7O2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
PubChem CID12040605
Molecular FormulaC10H5F7O2
Molecular Weight290.13 g/mol
Exact Mass290.02
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H5F7O2/c11-8(9(12,13)14,10(15,16)17)6-3-1-5(2-4-6)7(18)19/h1-4H,(H,18,19)
InChIKeyNIVQJMYIRBMXQV-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid (CID 12040605) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid is O=C(O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
The InChIKey is NIVQJMYIRBMXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F7O2/c11-8(9(12,13)14,10(15,16)17)6-3-1-5(2-4-6)7(18)19/h1-4H,(H,18,19).
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid has a molecular weight of 290.13 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid is sourced from PubChem (CID 12040605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).