3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol

C10H13F3O — CID 87263455

IUPAC3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol
SMILES[2H]C1([2H])C(CCCO)=CC=CC1C(F)(F)F
InChIInChI=1S/C10H13F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,9,14H,2,4,6-7H2/i7D2
InChIKeyQFPVOEIJLQXLRS-RJSZUWSASA-N
MW208.22 g/mol
LogP2.82
Rot. Bonds3

About 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol

3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol (PubChem CID 87263455) has the molecular formula C10H13F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol
PubChem CID87263455
Molecular FormulaC10H13F3O
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol
SMILES[2H]C1([2H])C(CCCO)=CC=CC1C(F)(F)F
InChIInChI=1S/C10H13F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,9,14H,2,4,6-7H2/i7D2
InChIKeyQFPVOEIJLQXLRS-RJSZUWSASA-N
XLogP2.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol?
The IUPAC name of 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol (CID 87263455) is 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol.
What is the SMILES notation for 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol?
The canonical SMILES for 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol is [2H]C1([2H])C(CCCO)=CC=CC1C(F)(F)F.
What is the InChIKey of 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol?
The InChIKey is QFPVOEIJLQXLRS-RJSZUWSASA-N. The full InChI is InChI=1S/C10H13F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,9,14H,2,4,6-7H2/i7D2.
What are the key properties of 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol?
3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol has a molecular weight of 208.22 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,6-dideuterio-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol is sourced from PubChem (CID 87263455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).