1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine

C17H23BrF2N2 — CID 171165147

IUPAC1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
SMILESFc1cc(Br)cc(F)c1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H23BrF2N2/c18-13-10-14(19)16(15(20)11-13)17(12-4-2-1-3-5-12)22-8-6-21-7-9-22/h10-12,17,21H,1-9H2/t17-/m0/s1
InChIKeyKEPCVJUXCIRMPD-KRWDZBQOSA-N
MW373.29 g/mol
LogP4.25
Rot. Bonds3

About 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine

1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine (PubChem CID 171165147) has the molecular formula C17H23BrF2N2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
PubChem CID171165147
Molecular FormulaC17H23BrF2N2
Molecular Weight373.29 g/mol
Exact Mass372.10
IUPAC Name1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
SMILESFc1cc(Br)cc(F)c1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H23BrF2N2/c18-13-10-14(19)16(15(20)11-13)17(12-4-2-1-3-5-12)22-8-6-21-7-9-22/h10-12,17,21H,1-9H2/t17-/m0/s1
InChIKeyKEPCVJUXCIRMPD-KRWDZBQOSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-(4-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171166960
1-[(S)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;hydrochloride
CID 171164020
1-[(R)-cyclobutyl-(2,6-difluoro-4-methoxyphenyl)methyl]piperazine
CID 171178059
1-[(R)-(3-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171289449
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3,5-difluorophenol
CID 171300132
3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171297333
1-[(S)-cyclobutyl-(2,6-difluorophenyl)methyl]piperazine
CID 171179290
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171277699
3,5-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171299813
1-[(R)-cyclopentyl-(2,3,4,5,6-pentafluorophenyl)methyl]piperazine
CID 171172190
1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine?
The IUPAC name of 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine (CID 171165147) is 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine?
The canonical SMILES for 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine is Fc1cc(Br)cc(F)c1[C@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine?
The InChIKey is KEPCVJUXCIRMPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23BrF2N2/c18-13-10-14(19)16(15(20)11-13)17(12-4-2-1-3-5-12)22-8-6-21-7-9-22/h10-12,17,21H,1-9H2/t17-/m0/s1.
What are the key properties of 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine?
1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine has a molecular weight of 373.29 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethyl]piperazine is sourced from PubChem (CID 171165147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).