butan-1-ol;2,2,2-trifluoroacetic acid

C6H11F3O3 — CID 87831039

IUPACbutan-1-ol;2,2,2-trifluoroacetic acid
SMILESCCCCO.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10O.C2HF3O2/c1-2-3-4-5;3-2(4,5)1(6)7/h5H,2-4H2,1H3;(H,6,7)
InChIKeyKXRQKQYQLKRNSL-UHFFFAOYSA-N
MW188.14 g/mol
LogP1.41
Rot. Bonds2

About butan-1-ol;2,2,2-trifluoroacetic acid

butan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 87831039) has the molecular formula C6H11F3O3 and a molecular weight of 188.14 g/mol. Its IUPAC name is butan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID87831039
Molecular FormulaC6H11F3O3
Molecular Weight188.14 g/mol
Exact Mass188.07
IUPAC Namebutan-1-ol;2,2,2-trifluoroacetic acid
SMILESCCCCO.O=C(O)C(F)(F)F
InChIInChI=1S/C4H10O.C2HF3O2/c1-2-3-4-5;3-2(4,5)1(6)7/h5H,2-4H2,1H3;(H,6,7)
InChIKeyKXRQKQYQLKRNSL-UHFFFAOYSA-N
XLogP1.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

octan-1-ol;2,2,2-trifluoroacetic acid
CID 87098576
pentane;2,2,2-trifluoroacetic acid
CID 161039566
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922
CID 172768511
CID 172768511
pentadecan-1-ol;2,2,3,3,3-pentafluoropropanoic acid
CID 175469036
3-aminopropan-1-ol;2,2,2-trifluoroacetic acid
CID 87715709
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of butan-1-ol;2,2,2-trifluoroacetic acid (CID 87831039) is butan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for butan-1-ol;2,2,2-trifluoroacetic acid is CCCCO.O=C(O)C(F)(F)F.
What is the InChIKey of butan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is KXRQKQYQLKRNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C2HF3O2/c1-2-3-4-5;3-2(4,5)1(6)7/h5H,2-4H2,1H3;(H,6,7).
What are the key properties of butan-1-ol;2,2,2-trifluoroacetic acid?
butan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 188.14 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87831039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).