3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol

C10H13F3O2 — CID 162556749

IUPAC3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol
SMILESOCCCC1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3,5,14H,1-2,4,6-7H2
InChIKeyFZXWEVPULHBYQT-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.90
Rot. Bonds4

About 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol

3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol (PubChem CID 162556749) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol
PubChem CID162556749
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol
SMILESOCCCC1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3,5,14H,1-2,4,6-7H2
InChIKeyFZXWEVPULHBYQT-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol (CID 162556749) is 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol is OCCCC1=CC=C(OC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol?
The InChIKey is FZXWEVPULHBYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3,5,14H,1-2,4,6-7H2.
What are the key properties of 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol?
3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol has a molecular weight of 222.21 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol is sourced from PubChem (CID 162556749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).