1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride

C12H16BrCl2FN2 — CID 171181808

IUPAC1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C12H15BrClFN2.ClH/c13-11-7-9(14)1-2-10(11)12(8-15)17-5-3-16-4-6-17;/h1-2,7,12,16H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyNGWOWDGQHGXEBW-UTONKHPSSA-N
MW358.08 g/mol
LogP3.44
Rot. Bonds3

About 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride

1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride (PubChem CID 171181808) has the molecular formula C12H16BrCl2FN2 and a molecular weight of 358.08 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
PubChem CID171181808
Molecular FormulaC12H16BrCl2FN2
Molecular Weight358.08 g/mol
Exact Mass355.99
IUPAC Name1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C12H15BrClFN2.ClH/c13-11-7-9(14)1-2-10(11)12(8-15)17-5-3-16-4-6-17;/h1-2,7,12,16H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyNGWOWDGQHGXEBW-UTONKHPSSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.08
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975
1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171169392
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163964
1-[(1R)-1-(2-bromophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182257
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171181979
2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300644
2-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165
1-[(S)-(2-bromo-4-chlorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171276762
1-[(1R)-2-fluoro-1-(2,3,4-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277985
1-[(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171275863
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274621

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride (CID 171181808) is 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride is Cl.FC[C@H](c1ccc(Cl)cc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride?
The InChIKey is NGWOWDGQHGXEBW-UTONKHPSSA-N. The full InChI is InChI=1S/C12H15BrClFN2.ClH/c13-11-7-9(14)1-2-10(11)12(8-15)17-5-3-16-4-6-17;/h1-2,7,12,16H,3-6,8H2;1H/t12-;/m1./s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride?
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride has a molecular weight of 358.08 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171181808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).