1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene

C14H6BrF7O — CID 118845186

IUPAC1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1c(F)c(-c2ccc(OC(F)(F)F)cc2)c(F)c(F)c1CBr
InChIInChI=1S/C14H6BrF7O/c15-5-8-10(16)12(18)9(13(19)11(8)17)6-1-3-7(4-2-6)23-14(20,21)22/h1-4H,5H2
InChIKeyVFNHSEJYBDKWFS-UHFFFAOYSA-N
MW403.09 g/mol
LogP5.70
Rot. Bonds3

About 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene

1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 118845186) has the molecular formula C14H6BrF7O and a molecular weight of 403.09 g/mol. Its IUPAC name is 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID118845186
Molecular FormulaC14H6BrF7O
Molecular Weight403.09 g/mol
Exact Mass401.95
IUPAC Name1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1c(F)c(-c2ccc(OC(F)(F)F)cc2)c(F)c(F)c1CBr
InChIInChI=1S/C14H6BrF7O/c15-5-8-10(16)12(18)9(13(19)11(8)17)6-1-3-7(4-2-6)23-14(20,21)22/h1-4H,5H2
InChIKeyVFNHSEJYBDKWFS-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.09
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 134627917
1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134625614
1-(bromomethyl)-3-chloro-5-[4-(trifluoromethoxy)phenyl]benzene
CID 134625654
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
9-phenyl-10-[4-(trifluoromethoxy)phenyl]anthracene
CID 170391358
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134620016
ethane;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 144678762
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline
CID 119014295

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene (CID 118845186) is 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene is Fc1c(F)c(-c2ccc(OC(F)(F)F)cc2)c(F)c(F)c1CBr.
What is the InChIKey of 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is VFNHSEJYBDKWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF7O/c15-5-8-10(16)12(18)9(13(19)11(8)17)6-1-3-7(4-2-6)23-14(20,21)22/h1-4H,5H2.
What are the key properties of 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 403.09 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 118845186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).