1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene

C14H7F7O — CID 118604500

IUPAC1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1F
InChIInChI=1S/C14H7F7O/c1-6-2-3-8(12(18)11(6)17)14(20,21)22-7-4-9(15)13(19)10(16)5-7/h2-5H,1H3
InChIKeyCQRWMRXTMFZFTO-UHFFFAOYSA-N
MW324.20 g/mol
LogP4.82
Rot. Bonds3

About 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene (PubChem CID 118604500) has the molecular formula C14H7F7O and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
PubChem CID118604500
Molecular FormulaC14H7F7O
Molecular Weight324.20 g/mol
Exact Mass324.04
IUPAC Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1F
InChIInChI=1S/C14H7F7O/c1-6-2-3-8(12(18)11(6)17)14(20,21)22-7-4-9(15)13(19)10(16)5-7/h2-5H,1H3
InChIKeyCQRWMRXTMFZFTO-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159452
1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159536
1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene
CID 129159440
2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene
CID 129159287
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 118603334
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene
CID 122542614
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene
CID 129159545
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159350
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene (CID 118604500) is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1F.
What is the InChIKey of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is CQRWMRXTMFZFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F7O/c1-6-2-3-8(12(18)11(6)17)14(20,21)22-7-4-9(15)13(19)10(16)5-7/h2-5H,1H3.
What are the key properties of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene?
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 324.20 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 118604500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).