1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine

C16H21BrF2N2O — CID 171290327

IUPAC1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
SMILESFc1ccc(Br)c(F)c1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H21BrF2N2O/c17-12-1-2-13(18)14(15(12)19)16(11-3-9-22-10-4-11)21-7-5-20-6-8-21/h1-2,11,16,20H,3-10H2/t16-/m1/s1
InChIKeySGUSQORVPJRIHE-MRXNPFEDSA-N
MW375.26 g/mol
LogP3.10
Rot. Bonds3

About 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine

1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171290327) has the molecular formula C16H21BrF2N2O and a molecular weight of 375.26 g/mol. Its IUPAC name is 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171290327
Molecular FormulaC16H21BrF2N2O
Molecular Weight375.26 g/mol
Exact Mass374.08
IUPAC Name1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
SMILESFc1ccc(Br)c(F)c1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H21BrF2N2O/c17-12-1-2-13(18)14(15(12)19)16(11-3-9-22-10-4-11)21-7-5-20-6-8-21/h1-2,11,16,20H,3-10H2/t16-/m1/s1
InChIKeySGUSQORVPJRIHE-MRXNPFEDSA-N
XLogP3.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176169
1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171277699
1-[(R)-(3-chloro-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171292469
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171277670
1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017
1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280770
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171289452
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine (CID 171290327) is 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine is Fc1ccc(Br)c(F)c1[C@@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is SGUSQORVPJRIHE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21BrF2N2O/c17-12-1-2-13(18)14(15(12)19)16(11-3-9-22-10-4-11)21-7-5-20-6-8-21/h1-2,11,16,20H,3-10H2/t16-/m1/s1.
What are the key properties of 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine?
1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 375.26 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171290327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).