1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine

C13H13ClF6N2 — CID 171279941

IUPAC1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
SMILESFc1c(Cl)cc(C(F)(F)F)cc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H13ClF6N2/c14-9-6-7(13(18,19)20)5-8(10(9)15)11(12(16)17)22-3-1-21-2-4-22/h5-6,11-12,21H,1-4H2/t11-/m1/s1
InChIKeyQOUSXWKUXDPBMC-LLVKDONJSA-N
MW346.70 g/mol
LogP3.71
Rot. Bonds3

About 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine

1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine (PubChem CID 171279941) has the molecular formula C13H13ClF6N2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
PubChem CID171279941
Molecular FormulaC13H13ClF6N2
Molecular Weight346.70 g/mol
Exact Mass346.07
IUPAC Name1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
SMILESFc1c(Cl)cc(C(F)(F)F)cc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H13ClF6N2/c14-9-6-7(13(18,19)20)5-8(10(9)15)11(12(16)17)22-3-1-21-2-4-22/h5-6,11-12,21H,1-4H2/t11-/m1/s1
InChIKeyQOUSXWKUXDPBMC-LLVKDONJSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305451
1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
CID 171292567
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182017
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171279937
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine
CID 171177046
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292565
1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine
CID 171171472
(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
CID 171174689
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171166065
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302886
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279938
1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166217

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine?
The IUPAC name of 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine (CID 171279941) is 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine?
The canonical SMILES for 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine is Fc1c(Cl)cc(C(F)(F)F)cc1[C@H](C(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine?
The InChIKey is QOUSXWKUXDPBMC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13ClF6N2/c14-9-6-7(13(18,19)20)5-8(10(9)15)11(12(16)17)22-3-1-21-2-4-22/h5-6,11-12,21H,1-4H2/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine?
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine has a molecular weight of 346.70 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine is sourced from PubChem (CID 171279941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).