1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol

C9H13FO2 — CID 175568210

IUPAC1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol
SMILESCC(C)OC1=CC=CC(O)(F)C1
InChIInChI=1S/C9H13FO2/c1-7(2)12-8-4-3-5-9(10,11)6-8/h3-5,7,11H,6H2,1-2H3
InChIKeyPKUKKPICTVZARA-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.91
Rot. Bonds2

About 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol

1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol (PubChem CID 175568210) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol
PubChem CID175568210
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol
SMILESCC(C)OC1=CC=CC(O)(F)C1
InChIInChI=1S/C9H13FO2/c1-7(2)12-8-4-3-5-9(10,11)6-8/h3-5,7,11H,6H2,1-2H3
InChIKeyPKUKKPICTVZARA-UHFFFAOYSA-N
XLogP1.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol (CID 175568210) is 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol is CC(C)OC1=CC=CC(O)(F)C1.
What is the InChIKey of 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol?
The InChIKey is PKUKKPICTVZARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-7(2)12-8-4-3-5-9(10,11)6-8/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol?
1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol has a molecular weight of 172.20 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-propan-2-yloxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 175568210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).