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

C10H19F3O3 — CID 87098576

IUPACoctan-1-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCO.O=C(O)C(F)(F)F
InChIInChI=1S/C8H18O.C2HF3O2/c1-2-3-4-5-6-7-8-9;3-2(4,5)1(6)7/h9H,2-8H2,1H3;(H,6,7)
InChIKeyJGLQKAKTQSNAPF-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.97
Rot. Bonds6

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

octan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 87098576) has the molecular formula C10H19F3O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is octan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoctan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID87098576
Molecular FormulaC10H19F3O3
Molecular Weight244.25 g/mol
Exact Mass244.13
IUPAC Nameoctan-1-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCO.O=C(O)C(F)(F)F
InChIInChI=1S/C8H18O.C2HF3O2/c1-2-3-4-5-6-7-8-9;3-2(4,5)1(6)7/h9H,2-8H2,1H3;(H,6,7)
InChIKeyJGLQKAKTQSNAPF-UHFFFAOYSA-N
XLogP2.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;2,2,2-trifluoroacetic acid
CID 87831039
pentadecan-1-ol;2,2,3,3,3-pentafluoropropanoic acid
CID 175469036
pentane;2,2,2-trifluoroacetic acid
CID 161039566
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
octan-2-one;2,2,2-trifluoroacetic acid
CID 175096527
carbamic acid;octan-1-ol
CID 175180386
octadecan-1-ol;propanoic acid
CID 158858583
undecan-1-ol
CID 122455065
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398

Frequently Asked Questions

What is the IUPAC name of octan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of octan-1-ol;2,2,2-trifluoroacetic acid (CID 87098576) is octan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for octan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for octan-1-ol;2,2,2-trifluoroacetic acid is CCCCCCCCO.O=C(O)C(F)(F)F.
What is the InChIKey of octan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is JGLQKAKTQSNAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C2HF3O2/c1-2-3-4-5-6-7-8-9;3-2(4,5)1(6)7/h9H,2-8H2,1H3;(H,6,7).
What are the key properties of octan-1-ol;2,2,2-trifluoroacetic acid?
octan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 244.25 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87098576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).