2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene

C10H9Br2F3O2 — CID 171115636

IUPAC2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(OCCCBr)c(Br)c1
InChIInChI=1S/C10H9Br2F3O2/c11-4-1-5-16-9-3-2-7(6-8(9)12)17-10(13,14)15/h2-3,6H,1,4-5H2
InChIKeyPRFOSCDKBKYENE-UHFFFAOYSA-N
MW377.98 g/mol
LogP4.51
Rot. Bonds5

About 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene

2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene (PubChem CID 171115636) has the molecular formula C10H9Br2F3O2 and a molecular weight of 377.98 g/mol. Its IUPAC name is 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
PubChem CID171115636
Molecular FormulaC10H9Br2F3O2
Molecular Weight377.98 g/mol
Exact Mass375.89
IUPAC Name2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(OCCCBr)c(Br)c1
InChIInChI=1S/C10H9Br2F3O2/c11-4-1-5-16-9-3-2-7(6-8(9)12)17-10(13,14)15/h2-3,6H,1,4-5H2
InChIKeyPRFOSCDKBKYENE-UHFFFAOYSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.98
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine
CID 171115669
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
CID 171115656
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
1-bromo-2-(3-bromopropyl)-4-(trifluoromethoxy)benzene
CID 118800457
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-(trifluoromethyl)piperidine
CID 171115652
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
2-bromo-1-cyclopropyloxy-4-(trifluoromethoxy)benzene
CID 22618198
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene (CID 171115636) is 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(OCCCBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene?
The InChIKey is PRFOSCDKBKYENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F3O2/c11-4-1-5-16-9-3-2-7(6-8(9)12)17-10(13,14)15/h2-3,6H,1,4-5H2.
What are the key properties of 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene?
2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene has a molecular weight of 377.98 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 171115636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).