(3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol

C10H13F3O2 — CID 173297028

IUPAC(3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol
SMILESOCC[C@@H](OC1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c11-10(12,13)9(6-7-14)15-8-4-2-1-3-5-8/h2,4-5,9,14H,1,3,6-7H2/t9-/m1/s1
InChIKeyIWLTVFPEURPANL-SECBINFHSA-N
MW222.21 g/mol
LogP2.55
Rot. Bonds4

About (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol

(3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol (PubChem CID 173297028) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name(3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol
PubChem CID173297028
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name(3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol
SMILESOCC[C@@H](OC1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c11-10(12,13)9(6-7-14)15-8-4-2-1-3-5-8/h2,4-5,9,14H,1,3,6-7H2/t9-/m1/s1
InChIKeyIWLTVFPEURPANL-SECBINFHSA-N
XLogP2.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol?
The IUPAC name of (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol (CID 173297028) is (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol is OCC[C@@H](OC1=CCCC=C1)C(F)(F)F.
What is the InChIKey of (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol?
The InChIKey is IWLTVFPEURPANL-SECBINFHSA-N. The full InChI is InChI=1S/C10H13F3O2/c11-10(12,13)9(6-7-14)15-8-4-2-1-3-5-8/h2,4-5,9,14H,1,3,6-7H2/t9-/m1/s1.
What are the key properties of (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol?
(3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol has a molecular weight of 222.21 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclohexa-1,5-dien-1-yloxy-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 173297028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).