3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine

C12H13BrF3NO — CID 115512109

IUPAC3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESFC(F)(F)c1ccc(OCC2CCNC2)c(Br)c1
InChIInChI=1S/C12H13BrF3NO/c13-10-5-9(12(14,15)16)1-2-11(10)18-7-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyWDAJZISFBXLODC-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.46
Rot. Bonds3

About 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine

3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine (PubChem CID 115512109) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
PubChem CID115512109
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESFC(F)(F)c1ccc(OCC2CCNC2)c(Br)c1
InChIInChI=1S/C12H13BrF3NO/c13-10-5-9(12(14,15)16)1-2-11(10)18-7-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyWDAJZISFBXLODC-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409587
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 158221465
(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 58737388
2-(piperidin-3-ylmethoxy)-5-(trifluoromethyl)aniline
CID 117095791
(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
CID 86320135
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216
(3S)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 86321036
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
CID 86320096
(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine
CID 86322185

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The IUPAC name of 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine (CID 115512109) is 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The canonical SMILES for 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine is FC(F)(F)c1ccc(OCC2CCNC2)c(Br)c1.
What is the InChIKey of 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The InChIKey is WDAJZISFBXLODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c13-10-5-9(12(14,15)16)1-2-11(10)18-7-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine has a molecular weight of 324.14 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 115512109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).