7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid

C9H10F6O2 — CID 87645599

IUPAC7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid
SMILESCC(C(=O)O)=C(CCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O2/c1-5(7(16)17)6(9(13,14)15)3-2-4-8(10,11)12/h2-4H2,1H3,(H,16,17)
InChIKeyZRFQSOBNUKRCOZ-UHFFFAOYSA-N
MW264.16 g/mol
LogP3.68
Rot. Bonds4

About 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid

7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid (PubChem CID 87645599) has the molecular formula C9H10F6O2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid.

Molecular Properties

Compound Name7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid
PubChem CID87645599
Molecular FormulaC9H10F6O2
Molecular Weight264.16 g/mol
Exact Mass264.06
IUPAC Name7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid
SMILESCC(C(=O)O)=C(CCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O2/c1-5(7(16)17)6(9(13,14)15)3-2-4-8(10,11)12/h2-4H2,1H3,(H,16,17)
InChIKeyZRFQSOBNUKRCOZ-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid?
The IUPAC name of 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid (CID 87645599) is 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid.
What is the SMILES notation for 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid?
The canonical SMILES for 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid is CC(C(=O)O)=C(CCCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid?
The InChIKey is ZRFQSOBNUKRCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O2/c1-5(7(16)17)6(9(13,14)15)3-2-4-8(10,11)12/h2-4H2,1H3,(H,16,17).
What are the key properties of 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid?
7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid has a molecular weight of 264.16 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid is sourced from PubChem (CID 87645599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).