2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine

C16H22F3NO — CID 67953462

IUPAC2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
SMILESCC(C)(C)C1CCCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO/c1-15(2,3)14-5-4-10-20(14)11-12-6-8-13(9-7-12)21-16(17,18)19/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyJTKGAKBJSWSIEF-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.60
Rot. Bonds3

About 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine

2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine (PubChem CID 67953462) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
PubChem CID67953462
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
SMILESCC(C)(C)C1CCCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO/c1-15(2,3)14-5-4-10-20(14)11-12-6-8-13(9-7-12)21-16(17,18)19/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyJTKGAKBJSWSIEF-UHFFFAOYSA-N
XLogP4.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927174
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 61372500
1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-yl]ethanamine
CID 63254456
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 79370569
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
2,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 64978933
2-[1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-ol
CID 110009559
1-(1-ethylpyrrolidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
CID 43081448
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
N,N-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 86869704
3-(1,3-dioxolan-2-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 56506045

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The IUPAC name of 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine (CID 67953462) is 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The canonical SMILES for 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine is CC(C)(C)C1CCCN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The InChIKey is JTKGAKBJSWSIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-15(2,3)14-5-4-10-20(14)11-12-6-8-13(9-7-12)21-16(17,18)19/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine has a molecular weight of 301.35 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 67953462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).