1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine

C14H15BrF5NO2 — CID 171115669

IUPAC1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine
SMILESFC1(F)CCN(CCCOc2ccc(OC(F)(F)F)cc2Br)C1
InChIInChI=1S/C14H15BrF5NO2/c15-11-8-10(23-14(18,19)20)2-3-12(11)22-7-1-5-21-6-4-13(16,17)9-21/h2-3,8H,1,4-7,9H2
InChIKeyAEBPMXGDNNUSLY-UHFFFAOYSA-N
MW404.17 g/mol
LogP4.46
Rot. Bonds6

About 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine

1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine (PubChem CID 171115669) has the molecular formula C14H15BrF5NO2 and a molecular weight of 404.17 g/mol. Its IUPAC name is 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine
PubChem CID171115669
Molecular FormulaC14H15BrF5NO2
Molecular Weight404.17 g/mol
Exact Mass403.02
IUPAC Name1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine
SMILESFC1(F)CCN(CCCOc2ccc(OC(F)(F)F)cc2Br)C1
InChIInChI=1S/C14H15BrF5NO2/c15-11-8-10(23-14(18,19)20)2-3-12(11)22-7-1-5-21-6-4-13(16,17)9-21/h2-3,8H,1,4-7,9H2
InChIKeyAEBPMXGDNNUSLY-UHFFFAOYSA-N
XLogP4.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
CID 171115636
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
CID 171115656
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
CID 171115484
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-(trifluoromethyl)piperidine
CID 171115652
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate
CID 171115693
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine
CID 171115474
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide
CID 165412358
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
2-bromo-1-cyclopropyloxy-4-(trifluoromethoxy)benzene
CID 22618198

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine?
The IUPAC name of 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine (CID 171115669) is 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine?
The canonical SMILES for 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine is FC1(F)CCN(CCCOc2ccc(OC(F)(F)F)cc2Br)C1.
What is the InChIKey of 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine?
The InChIKey is AEBPMXGDNNUSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF5NO2/c15-11-8-10(23-14(18,19)20)2-3-12(11)22-7-1-5-21-6-4-13(16,17)9-21/h2-3,8H,1,4-7,9H2.
What are the key properties of 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine?
1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine has a molecular weight of 404.17 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine is sourced from PubChem (CID 171115669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).