3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine

C18H26F3N — CID 165142936

IUPAC3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESCCc1cc(CN2CCC(C(C)CC)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3N/c1-4-13(3)16-6-7-22(12-16)11-15-8-14(5-2)9-17(10-15)18(19,20)21/h8-10,13,16H,4-7,11-12H2,1-3H3
InChIKeySUMMEZWSASVZHS-UHFFFAOYSA-N
MW313.41 g/mol
LogP5.14
Rot. Bonds5

About 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine

3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine (PubChem CID 165142936) has the molecular formula C18H26F3N and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
PubChem CID165142936
Molecular FormulaC18H26F3N
Molecular Weight313.41 g/mol
Exact Mass313.20
IUPAC Name3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESCCc1cc(CN2CCC(C(C)CC)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3N/c1-4-13(3)16-6-7-22(12-16)11-15-8-14(5-2)9-17(10-15)18(19,20)21/h8-10,13,16H,4-7,11-12H2,1-3H3
InChIKeySUMMEZWSASVZHS-UHFFFAOYSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838209
(3R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-3-methoxypyrrolidine
CID 172647841
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-3-yl]methanamine
CID 114960042
1-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975652
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 162490790
3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120842158
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine
CID 164558920
1-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 118088070

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The IUPAC name of 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine (CID 165142936) is 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine is CCc1cc(CN2CCC(C(C)CC)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The InChIKey is SUMMEZWSASVZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N/c1-4-13(3)16-6-7-22(12-16)11-15-8-14(5-2)9-17(10-15)18(19,20)21/h8-10,13,16H,4-7,11-12H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine?
3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine has a molecular weight of 313.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[[3-ethyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 165142936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).