2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol

C7H9F3O2 — CID 58205916

IUPAC2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol
SMILESC=CC(=C)OC(C)(O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-4-5(2)12-6(3,11)7(8,9)10/h4,11H,1-2H2,3H3
InChIKeySOFFKINUVVXOEA-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.97
Rot. Bonds3

About 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol

2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol (PubChem CID 58205916) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol
PubChem CID58205916
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol
SMILESC=CC(=C)OC(C)(O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-4-5(2)12-6(3,11)7(8,9)10/h4,11H,1-2H2,3H3
InChIKeySOFFKINUVVXOEA-UHFFFAOYSA-N
XLogP1.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-buta-1,3-dien-2-yloxy-1-phenylethanol
CID 91057041
1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
CID 139659236
4,4-difluoro-3-methylidenepent-1-ene
CID 134189275
(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene
CID 145431433
(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate
CID 177311125
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
prop-2-enoic acid;1,1,2,2-tetrafluoropropan-1-ol
CID 174597740
4,4-difluoropent-1-en-3-one
CID 89392918
methoxymethane;2-methylbuta-1,3-diene
CID 159763877
(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene
CID 143902904
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol (CID 58205916) is 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol is C=CC(=C)OC(C)(O)C(F)(F)F.
What is the InChIKey of 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol?
The InChIKey is SOFFKINUVVXOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-4-5(2)12-6(3,11)7(8,9)10/h4,11H,1-2H2,3H3.
What are the key properties of 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol?
2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol has a molecular weight of 182.14 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58205916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).