4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene

C14H8BrF5O — CID 116629157

IUPAC4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene
SMILESFc1ccc(C(Br)c2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C14H8BrF5O/c15-13(9-3-6-11(16)12(17)7-9)8-1-4-10(5-2-8)21-14(18,19)20/h1-7,13H
InChIKeyIXUONYDUGVRSKZ-UHFFFAOYSA-N
MW367.11 g/mol
LogP5.35
Rot. Bonds3

About 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene

4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene (PubChem CID 116629157) has the molecular formula C14H8BrF5O and a molecular weight of 367.11 g/mol. Its IUPAC name is 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene
PubChem CID116629157
Molecular FormulaC14H8BrF5O
Molecular Weight367.11 g/mol
Exact Mass365.97
IUPAC Name4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene
SMILESFc1ccc(C(Br)c2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C14H8BrF5O/c15-13(9-3-6-11(16)12(17)7-9)8-1-4-10(5-2-8)21-14(18,19)20/h1-7,13H
InChIKeyIXUONYDUGVRSKZ-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.11
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene
CID 116629143
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
4-[bromo-(4-bromophenyl)methyl]-1,2-difluorobenzene
CID 55199317
(5-bromo-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanol
CID 79721941
(R)-(2,3,5,6-tetrafluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171249914
1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
CID 66470056
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435376
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611
1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 63441116

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene?
The IUPAC name of 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene (CID 116629157) is 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene is Fc1ccc(C(Br)c2ccc(OC(F)(F)F)cc2)cc1F.
What is the InChIKey of 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene?
The InChIKey is IXUONYDUGVRSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF5O/c15-13(9-3-6-11(16)12(17)7-9)8-1-4-10(5-2-8)21-14(18,19)20/h1-7,13H.
What are the key properties of 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene?
4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene has a molecular weight of 367.11 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene is sourced from PubChem (CID 116629157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).