1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine

C13H16BrF3N2 — CID 60705102

IUPAC1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H16BrF3N2/c14-12-3-1-2-11(8-12)9-18-4-6-19(7-5-18)10-13(15,16)17/h1-3,8H,4-7,9-10H2
InChIKeyMAMDDFJEYTZGPU-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.13
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 60705102) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID60705102
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H16BrF3N2/c14-12-3-1-2-11(8-12)9-18-4-6-19(7-5-18)10-13(15,16)17/h1-3,8H,4-7,9-10H2
InChIKeyMAMDDFJEYTZGPU-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-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 52542822
1-[(3-bromophenyl)methyl]-4,4-difluoropiperidine
CID 86686688
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 60691696
1-[(3-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 63457847
1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
CID 63387610
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82979240
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
1-[(4-bromo-2-phenoxyphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 170453683
6-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinoline
CID 171999212
1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 1358710

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 60705102) is 1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine is FC(F)(F)CN1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is MAMDDFJEYTZGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c14-12-3-1-2-11(8-12)9-18-4-6-19(7-5-18)10-13(15,16)17/h1-3,8H,4-7,9-10H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[(3-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-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 60705102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).