1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine

C17H22BrF3N2 — CID 170453833

IUPAC1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(Cc2ccc(Br)cc2N2CCCC2)C1
InChIInChI=1S/C17H22BrF3N2/c18-15-6-5-13(16(10-15)23-8-1-2-9-23)11-22-7-3-4-14(12-22)17(19,20)21/h5-6,10,14H,1-4,7-9,11-12H2
InChIKeyNOPIRTCPEZJOOR-UHFFFAOYSA-N
MW391.28 g/mol
LogP4.82
Rot. Bonds3

About 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine

1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine (PubChem CID 170453833) has the molecular formula C17H22BrF3N2 and a molecular weight of 391.28 g/mol. Its IUPAC name is 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine
PubChem CID170453833
Molecular FormulaC17H22BrF3N2
Molecular Weight391.28 g/mol
Exact Mass390.09
IUPAC Name1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(Cc2ccc(Br)cc2N2CCCC2)C1
InChIInChI=1S/C17H22BrF3N2/c18-15-6-5-13(16(10-15)23-8-1-2-9-23)11-22-7-3-4-14(12-22)17(19,20)21/h5-6,10,14H,1-4,7-9,11-12H2
InChIKeyNOPIRTCPEZJOOR-UHFFFAOYSA-N
XLogP4.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 60670302
(3S)-3-(trifluoromethyl)-1-[[2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 97313441
tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate
CID 171661958
6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol
CID 27081266
3-(trifluoromethyl)-1-[[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 71901278
1-[3-(4-bromophenyl)propyl]-3-(trifluoromethyl)piperidine
CID 175666595
1-[(4-bromo-2-piperidin-1-ylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 174836186
(3R)-1-[(4-bromo-2-morpholin-4-ylphenyl)methyl]pyrrolidin-3-amine
CID 120833970
(3R)-1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 51970058
1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine
CID 43365127
N-[(4-bromo-2-piperidin-1-ylphenyl)methyl]cyclopentanamine
CID 170453756
1-[(2-bromo-6-fluorophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 165413623

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine (CID 170453833) is 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine is FC(F)(F)C1CCCN(Cc2ccc(Br)cc2N2CCCC2)C1.
What is the InChIKey of 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine?
The InChIKey is NOPIRTCPEZJOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF3N2/c18-15-6-5-13(16(10-15)23-8-1-2-9-23)11-22-7-3-4-14(12-22)17(19,20)21/h5-6,10,14H,1-4,7-9,11-12H2.
What are the key properties of 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine?
1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine has a molecular weight of 391.28 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 170453833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).