4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate

C8H10F6O2 — CID 45075684

IUPAC4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
SMILESO=C(CCC(F)(F)F)OCCCC(F)(F)F
InChIInChI=1S/C8H10F6O2/c9-7(10,11)3-1-5-16-6(15)2-4-8(12,13)14/h1-5H2
InChIKeyOOKAMCOYHHGELK-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.21
Rot. Bonds5

About 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate

4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate (PubChem CID 45075684) has the molecular formula C8H10F6O2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
PubChem CID45075684
Molecular FormulaC8H10F6O2
Molecular Weight252.15 g/mol
Exact Mass252.06
IUPAC Name4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
SMILESO=C(CCC(F)(F)F)OCCCC(F)(F)F
InChIInChI=1S/C8H10F6O2/c9-7(10,11)3-1-5-16-6(15)2-4-8(12,13)14/h1-5H2
InChIKeyOOKAMCOYHHGELK-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(6,6,6-trifluorohexyl) carbonate
CID 175170485
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 88573928
5,5,6,6,6-pentafluorohexyl butanoate
CID 175496428
3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
CID 118257808
butyl 4-cyano-4-methylpentanoate
CID 123643608
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
octadecyl 4,4-dimethylpentanoate
CID 174604601
pentyl 4-amino-4-methylpentanoate
CID 62048190
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
N-[3-(2-aminoethoxy)propyl]-4,4,4-trifluorobutanamide
CID 106308033

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate?
The IUPAC name of 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate (CID 45075684) is 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate?
The canonical SMILES for 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate is O=C(CCC(F)(F)F)OCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate?
The InChIKey is OOKAMCOYHHGELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6O2/c9-7(10,11)3-1-5-16-6(15)2-4-8(12,13)14/h1-5H2.
What are the key properties of 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate?
4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate has a molecular weight of 252.15 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 45075684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).