1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene

C10H15FO — CID 123848972

IUPAC1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1C=CC(C(C)C)=C(F)C1
InChIInChI=1S/C10H15FO/c1-7(2)9-5-4-8(12-3)6-10(9)11/h4-5,7-8H,6H2,1-3H3
InChIKeyPBGJJWPQJBRLKW-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.84
Rot. Bonds2

About 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene

1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 123848972) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID123848972
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1C=CC(C(C)C)=C(F)C1
InChIInChI=1S/C10H15FO/c1-7(2)9-5-4-8(12-3)6-10(9)11/h4-5,7-8H,6H2,1-3H3
InChIKeyPBGJJWPQJBRLKW-UHFFFAOYSA-N
XLogP2.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Methoxy-2-prop-1-enylcyclohexa-1,3-diene
CID 20975449
6-Fluoro-5-methoxy-5-methylcyclohexa-1,3-diene
CID 163666834
Isopropyl-5,6-dihydro-2h-pyran
CID 23384838
i-Propyl-Oxin
CID 58503066
5-Fluoro-5,6-dimethoxycyclohexa-1,3-diene
CID 19777442
5-Ethenyl-2-fluoro-5-methoxycyclohexa-1,3-diene
CID 19872219
1-Fluoro-5-methoxycyclohexa-1,3-diene
CID 22482457
5-(Bromomethyl)-5-fluoro-6-methoxycyclohexa-1,3-diene
CID 66974940
1-Fluoro-2-methoxy-6-methylcyclohexa-1,3-diene
CID 67557170
5-Methyl-2-(2,2,2-trifluoro-1-methoxyethyl)cyclohexa-1,3-diene
CID 68215925
5-Ethoxy-2-fluorocyclohexa-1,3-diene
CID 68252011
5-Butoxy-6-fluoro-2-methylcyclohexa-1,3-diene
CID 68274748

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene (CID 123848972) is 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene is COC1C=CC(C(C)C)=C(F)C1.
What is the InChIKey of 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is PBGJJWPQJBRLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO/c1-7(2)9-5-4-8(12-3)6-10(9)11/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene?
1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 170.23 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 123848972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).