1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine

C14H17BrF3NO2 — CID 171115484

IUPAC1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
SMILESFC(F)(F)Oc1ccc(Br)c(OCCCN2CCCC2)c1
InChIInChI=1S/C14H17BrF3NO2/c15-12-5-4-11(21-14(16,17)18)10-13(12)20-9-3-8-19-6-1-2-7-19/h4-5,10H,1-3,6-9H2
InChIKeyDTBBOPDUGZMWSU-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.21
Rot. Bonds6

About 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine

1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine (PubChem CID 171115484) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
PubChem CID171115484
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Name1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
SMILESFC(F)(F)Oc1ccc(Br)c(OCCCN2CCCC2)c1
InChIInChI=1S/C14H17BrF3NO2/c15-12-5-4-11(21-14(16,17)18)10-13(12)20-9-3-8-19-6-1-2-7-19/h4-5,10H,1-3,6-9H2
InChIKeyDTBBOPDUGZMWSU-UHFFFAOYSA-N
XLogP4.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.21
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

1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine
CID 171115474
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
CID 171115466
1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine
CID 126495619
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
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
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-(trifluoromethyl)piperidine
CID 171115652
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
CID 171115636
3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921916

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine (CID 171115484) is 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine is FC(F)(F)Oc1ccc(Br)c(OCCCN2CCCC2)c1.
What is the InChIKey of 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine?
The InChIKey is DTBBOPDUGZMWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c15-12-5-4-11(21-14(16,17)18)10-13(12)20-9-3-8-19-6-1-2-7-19/h4-5,10H,1-3,6-9H2.
What are the key properties of 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine?
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine has a molecular weight of 368.19 g/mol, XLogP of 4.21, 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-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 171115484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).