1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene

C15H11F5O2 — CID 134622478

IUPAC1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESCOc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(F)F
InChIInChI=1S/C15H11F5O2/c1-21-13-11(3-2-4-12(13)14(16)17)9-5-7-10(8-6-9)22-15(18,19)20/h2-8,14H,1H3
InChIKeyQZLYYEUMMKUNJJ-UHFFFAOYSA-N
MW318.24 g/mol
LogP5.20
Rot. Bonds4

About 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene

1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 134622478) has the molecular formula C15H11F5O2 and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID134622478
Molecular FormulaC15H11F5O2
Molecular Weight318.24 g/mol
Exact Mass318.07
IUPAC Name1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESCOc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(F)F
InChIInChI=1S/C15H11F5O2/c1-21-13-11(3-2-4-12(13)14(16)17)9-5-7-10(8-6-9)22-15(18,19)20/h2-8,14H,1H3
InChIKeyQZLYYEUMMKUNJJ-UHFFFAOYSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.24
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(difluoromethyl)-1-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134617258
2-chloro-1-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119020781
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680
1-(difluoromethyl)-3-methyl-2-(trifluoromethoxy)benzene
CID 134622447
4-chloro-2-(difluoromethyl)-1-[4-(trifluoromethoxy)phenyl]benzene
CID 118844964
1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 91254497
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene
CID 91307892
2-[4-(trifluoromethoxy)phenyl]phenol
CID 23225048
3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol
CID 170998814
(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240227
2-chloro-1-(difluoromethyl)-3-[3-(trifluoromethoxy)phenyl]benzene
CID 134619600

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene (CID 134622478) is 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene is COc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is QZLYYEUMMKUNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5O2/c1-21-13-11(3-2-4-12(13)14(16)17)9-5-7-10(8-6-9)22-15(18,19)20/h2-8,14H,1H3.
What are the key properties of 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene?
1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 318.24 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 134622478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).