2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene

C9H13FO2 — CID 163789639

IUPAC2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene
SMILESCOC1=CC(OC)CC(C)=C1F
InChIInChI=1S/C9H13FO2/c1-6-4-7(11-2)5-8(12-3)9(6)10/h5,7H,4H2,1-3H3
InChIKeyMVNYUBMJBPVVLE-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.18
Rot. Bonds2

About 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene

2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene (PubChem CID 163789639) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene
PubChem CID163789639
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene
SMILESCOC1=CC(OC)CC(C)=C1F
InChIInChI=1S/C9H13FO2/c1-6-4-7(11-2)5-8(12-3)9(6)10/h5,7H,4H2,1-3H3
InChIKeyMVNYUBMJBPVVLE-UHFFFAOYSA-N
XLogP2.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-8-fluoro-5-methoxy-2,2,4-trimethyl-5,6-dihydrochromene
CID 57051616
2-(2-Fluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
CID 57454155
2-(3-Fluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
CID 57454156
2-Fluoro-6-methoxy-1-methylcyclohexa-1,3-diene
CID 68381504
5-Ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene
CID 89153602
5-(Difluoromethoxy)-1-methylcyclohexa-1,3-diene
CID 89337031
2-Ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene
CID 89394958
6-(1-fluoro-2-methylbuta-1,3-dienyl)-2,5-dimethyl-3,4-dihydro-2H-pyran
CID 91364595
6-Ethenyl-3-fluoro-1,5-dimethoxycyclohexa-1,3-diene
CID 91611900
3-Ethoxy-1-fluoro-5-methoxycyclohexa-1,3-diene
CID 117790583
5-Fluoro-2-(1-methoxyethyl)cyclohexa-1,3-diene
CID 123170743
6-(2-ethyl-1-fluorobuta-1,3-dienyl)-2,5-dimethyl-3,4-dihydro-2H-pyran
CID 123440132

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene (CID 163789639) is 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene is COC1=CC(OC)CC(C)=C1F.
What is the InChIKey of 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene?
The InChIKey is MVNYUBMJBPVVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-6-4-7(11-2)5-8(12-3)9(6)10/h5,7H,4H2,1-3H3.
What are the key properties of 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene?
2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene has a molecular weight of 172.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 163789639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).