1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine

C13H16BrF3N2 — CID 52542822

IUPAC1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrF3N2/c14-12-3-1-11(2-4-12)9-18-5-7-19(8-6-18)10-13(15,16)17/h1-4H,5-10H2
InChIKeyIVUWFGHCKDXFPD-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.13
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 52542822) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID52542822
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrF3N2/c14-12-3-1-11(2-4-12)9-18-5-7-19(8-6-18)10-13(15,16)17/h1-4H,5-10H2
InChIKeyIVUWFGHCKDXFPD-UHFFFAOYSA-N
XLogP3.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 60705102
1-(4-bromophenyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 67513524
[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 62966668
1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847697
1-[[4-(2-methylpropyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 155207572
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
CID 139211314
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82979240
4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
CID 166072778
4-bromo-1-[(4-bromophenyl)methyl]piperidine
CID 80680051
1-[(4-bromophenyl)methyl]-4-methoxy-4-(trifluoromethyl)piperidine
CID 171337755

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 52542822) is 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine is FC(F)(F)CN1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is IVUWFGHCKDXFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c14-12-3-1-11(2-4-12)9-18-5-7-19(8-6-18)10-13(15,16)17/h1-4H,5-10H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 337.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 52542822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).