4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid

C10H8F12O2 — CID 129082136

IUPAC4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid
SMILESCC(C)C(C(F)(F)F)(C(F)(F)F)C(C(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F12O2/c1-3(2)5(7(11,12)13,8(14,15)16)6(4(23)24,9(17,18)19)10(20,21)22/h3H,1-2H3,(H,23,24)
InChIKeyQPXBCMXLFBBPLU-UHFFFAOYSA-N
MW388.15 g/mol
LogP4.95
Rot. Bonds3

About 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid

4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid (PubChem CID 129082136) has the molecular formula C10H8F12O2 and a molecular weight of 388.15 g/mol. Its IUPAC name is 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid
PubChem CID129082136
Molecular FormulaC10H8F12O2
Molecular Weight388.15 g/mol
Exact Mass388.03
IUPAC Name4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid
SMILESCC(C)C(C(F)(F)F)(C(F)(F)F)C(C(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F12O2/c1-3(2)5(7(11,12)13,8(14,15)16)6(4(23)24,9(17,18)19)10(20,21)22/h3H,1-2H3,(H,23,24)
InChIKeyQPXBCMXLFBBPLU-UHFFFAOYSA-N
XLogP4.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid?
The IUPAC name of 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid (CID 129082136) is 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid?
The canonical SMILES for 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid is CC(C)C(C(F)(F)F)(C(F)(F)F)C(C(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid?
The InChIKey is QPXBCMXLFBBPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F12O2/c1-3(2)5(7(11,12)13,8(14,15)16)6(4(23)24,9(17,18)19)10(20,21)22/h3H,1-2H3,(H,23,24).
What are the key properties of 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid?
4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid has a molecular weight of 388.15 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,2,3,3-tetrakis(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 129082136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).