5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene

C9H6BrF5O — CID 107098938

IUPAC5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
SMILESFc1cc(Br)cc(OCCC(F)(F)F)c1F
InChIInChI=1S/C9H6BrF5O/c10-5-3-6(11)8(12)7(4-5)16-2-1-9(13,14)15/h3-4H,1-2H2
InChIKeyNSJQBTMGHKMJNU-UHFFFAOYSA-N
MW305.04 g/mol
LogP4.06
Rot. Bonds3

About 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene

5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene (PubChem CID 107098938) has the molecular formula C9H6BrF5O and a molecular weight of 305.04 g/mol. Its IUPAC name is 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene.

Molecular Properties

Compound Name5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
PubChem CID107098938
Molecular FormulaC9H6BrF5O
Molecular Weight305.04 g/mol
Exact Mass303.95
IUPAC Name5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
SMILESFc1cc(Br)cc(OCCC(F)(F)F)c1F
InChIInChI=1S/C9H6BrF5O/c10-5-3-6(11)8(12)7(4-5)16-2-1-9(13,14)15/h3-4H,1-2H2
InChIKeyNSJQBTMGHKMJNU-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.04
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1,2-difluoro-3-(4,4,4-trifluorobutoxy)benzene
CID 107098654
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
CID 107102524
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
CID 107098780
5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene
CID 107098739
2-(5-bromo-2,3-difluorophenoxy)ethanethioamide
CID 107098426
2-[3-(5-bromo-2,3-difluorophenoxy)propoxy]aniline
CID 107097705
5-(5-bromo-2,3-difluorophenoxy)pentan-2-one
CID 107100400
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclopropanamine
CID 107100647
1-(5-bromo-2,3-difluorophenoxy)-2-methylbutan-2-ol
CID 107100783
N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 107101304

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene?
The IUPAC name of 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene (CID 107098938) is 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene.
What is the SMILES notation for 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene?
The canonical SMILES for 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene is Fc1cc(Br)cc(OCCC(F)(F)F)c1F.
What is the InChIKey of 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene?
The InChIKey is NSJQBTMGHKMJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF5O/c10-5-3-6(11)8(12)7(4-5)16-2-1-9(13,14)15/h3-4H,1-2H2.
What are the key properties of 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene?
5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene has a molecular weight of 305.04 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene is sourced from PubChem (CID 107098938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).