1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine

C15H21ClF2N2 — CID 171171568

IUPAC1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
SMILESCC(C)C[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C15H21ClF2N2/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(17)3-4-12(18)15(14)16/h3-4,10,13,19H,5-9H2,1-2H3/t13-/m1/s1
InChIKeyLKWPOATXBZZSFT-CYBMUJFWSA-N
MW302.80 g/mol
LogP3.61
Rot. Bonds4

About 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine

1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine (PubChem CID 171171568) has the molecular formula C15H21ClF2N2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
PubChem CID171171568
Molecular FormulaC15H21ClF2N2
Molecular Weight302.80 g/mol
Exact Mass302.14
IUPAC Name1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
SMILESCC(C)C[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C15H21ClF2N2/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(17)3-4-12(18)15(14)16/h3-4,10,13,19H,5-9H2,1-2H3/t13-/m1/s1
InChIKeyLKWPOATXBZZSFT-CYBMUJFWSA-N
XLogP3.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182007
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)pentyl]piperazine
CID 171166244
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine (CID 171171568) is 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine is CC(C)C[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine?
The InChIKey is LKWPOATXBZZSFT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21ClF2N2/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(17)3-4-12(18)15(14)16/h3-4,10,13,19H,5-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine?
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine has a molecular weight of 302.80 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine is sourced from PubChem (CID 171171568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).