2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene

C9H10F2O — CID 142939398

IUPAC2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene
SMILESCC1=C(OC(F)F)C=CC=CC1
InChIInChI=1S/C9H10F2O/c1-7-5-3-2-4-6-8(7)12-9(10)11/h2-4,6,9H,5H2,1H3
InChIKeyBFIRWOQGFZSCRN-UHFFFAOYSA-N
MW172.17 g/mol
LogP3.02
Rot. Bonds2

About 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene

2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene (PubChem CID 142939398) has the molecular formula C9H10F2O and a molecular weight of 172.17 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene
PubChem CID142939398
Molecular FormulaC9H10F2O
Molecular Weight172.17 g/mol
Exact Mass172.07
IUPAC Name2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene
SMILESCC1=C(OC(F)F)C=CC=CC1
InChIInChI=1S/C9H10F2O/c1-7-5-3-2-4-6-8(7)12-9(10)11/h2-4,6,9H,5H2,1H3
InChIKeyBFIRWOQGFZSCRN-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
2-(Difluoromethoxy)cyclohexa-1,3-diene
CID 18363256
2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
Lithium 1-methoxy-4-(trifluoromethyl)benzene-5-ide
CID 57533427
Magnesium;1-methoxy-4-(trifluoromethyl)benzene-5-ide;bromide
CID 57533581
Carbanide;1,3-dimethyl-5-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592186
Carbanide;2,4-dimethyl-1-(trifluoromethoxy)benzene-5-ide;tungsten(2+)
CID 59592335
5-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67967853
(5S)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68305761
3-Fluoro-7-methyl-4-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 68394242
(5R)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70216832
5-Ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 70273700

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene (CID 142939398) is 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene is CC1=C(OC(F)F)C=CC=CC1.
What is the InChIKey of 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene?
The InChIKey is BFIRWOQGFZSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O/c1-7-5-3-2-4-6-8(7)12-9(10)11/h2-4,6,9H,5H2,1H3.
What are the key properties of 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene?
2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene has a molecular weight of 172.17 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142939398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).