8,8,8-trifluoro-2-propyloctanoic acid

C11H19F3O2 — CID 15512431

IUPAC8,8,8-trifluoro-2-propyloctanoic acid
SMILESCCCC(CCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O2/c1-2-6-9(10(15)16)7-4-3-5-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,16)
InChIKeyNTYSCUWCIMGCLJ-UHFFFAOYSA-N
MW240.26 g/mol
LogP4.00
Rot. Bonds8

About 8,8,8-trifluoro-2-propyloctanoic acid

8,8,8-trifluoro-2-propyloctanoic acid (PubChem CID 15512431) has the molecular formula C11H19F3O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 8,8,8-trifluoro-2-propyloctanoic acid.

Molecular Properties

Compound Name8,8,8-trifluoro-2-propyloctanoic acid
PubChem CID15512431
Molecular FormulaC11H19F3O2
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Name8,8,8-trifluoro-2-propyloctanoic acid
SMILESCCCC(CCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O2/c1-2-6-9(10(15)16)7-4-3-5-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,16)
InChIKeyNTYSCUWCIMGCLJ-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,7,7-trifluoro-2-propylheptanoic acid
CID 15512433
2-propylhexadecanoic acid
CID 10040360
2-propylheptadecanoic acid
CID 22251985
10,10-dihexyl-2-tetradecylhexadecanoic acid
CID 141275600
CID 10177012
CID 10177012
2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid
CID 175747417
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-pentyldodecanoic acid
CID 18521426

Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluoro-2-propyloctanoic acid?
The IUPAC name of 8,8,8-trifluoro-2-propyloctanoic acid (CID 15512431) is 8,8,8-trifluoro-2-propyloctanoic acid.
What is the SMILES notation for 8,8,8-trifluoro-2-propyloctanoic acid?
The canonical SMILES for 8,8,8-trifluoro-2-propyloctanoic acid is CCCC(CCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 8,8,8-trifluoro-2-propyloctanoic acid?
The InChIKey is NTYSCUWCIMGCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2/c1-2-6-9(10(15)16)7-4-3-5-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 8,8,8-trifluoro-2-propyloctanoic acid?
8,8,8-trifluoro-2-propyloctanoic acid has a molecular weight of 240.26 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-2-propyloctanoic acid is sourced from PubChem (CID 15512431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).