pentane;2,2,2-trifluoroacetic acid

C7H13F3O2 — CID 161039566

IUPACpentane;2,2,2-trifluoroacetic acid
SMILESCCCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12.C2HF3O2/c1-3-5-4-2;3-2(4,5)1(6)7/h3-5H2,1-2H3;(H,6,7)
InChIKeyUASAOVDSMYMYIU-UHFFFAOYSA-N
MW186.17 g/mol
LogP2.83
Rot. Bonds2

About pentane;2,2,2-trifluoroacetic acid

pentane;2,2,2-trifluoroacetic acid (PubChem CID 161039566) has the molecular formula C7H13F3O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is pentane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepentane;2,2,2-trifluoroacetic acid
PubChem CID161039566
Molecular FormulaC7H13F3O2
Molecular Weight186.17 g/mol
Exact Mass186.09
IUPAC Namepentane;2,2,2-trifluoroacetic acid
SMILESCCCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12.C2HF3O2/c1-3-5-4-2;3-2(4,5)1(6)7/h3-5H2,1-2H3;(H,6,7)
InChIKeyUASAOVDSMYMYIU-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

butan-1-ol;2,2,2-trifluoroacetic acid
CID 87831039
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
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octan-1-ol;2,2,2-trifluoroacetic acid
CID 87098576
2,2,2-trifluoroacetic acid;undecanoic acid
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dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
CID 172768511
CID 172768511
octan-2-one;2,2,2-trifluoroacetic acid
CID 175096527
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
butanoic acid;2,2,2-trifluoroacetic acid
CID 22460941
butane;guanidine;2,2,2-trifluoroacetic acid
CID 173066595

Frequently Asked Questions

What is the IUPAC name of pentane;2,2,2-trifluoroacetic acid?
The IUPAC name of pentane;2,2,2-trifluoroacetic acid (CID 161039566) is pentane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pentane;2,2,2-trifluoroacetic acid?
The canonical SMILES for pentane;2,2,2-trifluoroacetic acid is CCCCC.O=C(O)C(F)(F)F.
What is the InChIKey of pentane;2,2,2-trifluoroacetic acid?
The InChIKey is UASAOVDSMYMYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C2HF3O2/c1-3-5-4-2;3-2(4,5)1(6)7/h3-5H2,1-2H3;(H,6,7).
What are the key properties of pentane;2,2,2-trifluoroacetic acid?
pentane;2,2,2-trifluoroacetic acid has a molecular weight of 186.17 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161039566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).