1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine

C13H13ClF6N2 — CID 171292589

IUPAC1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
SMILESFc1c(Cl)ccc(C(F)(F)F)c1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H13ClF6N2/c14-8-2-1-7(13(18,19)20)9(10(8)15)11(12(16)17)22-5-3-21-4-6-22/h1-2,11-12,21H,3-6H2/t11-/m0/s1
InChIKeyQQAPIHPFWUBZLD-NSHDSACASA-N
MW346.70 g/mol
LogP3.71
Rot. Bonds3

About 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine

1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine (PubChem CID 171292589) has the molecular formula C13H13ClF6N2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
PubChem CID171292589
Molecular FormulaC13H13ClF6N2
Molecular Weight346.70 g/mol
Exact Mass346.07
IUPAC Name1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
SMILESFc1c(Cl)ccc(C(F)(F)F)c1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H13ClF6N2/c14-8-2-1-7(13(18,19)20)9(10(8)15)11(12(16)17)22-5-3-21-4-6-22/h1-2,11-12,21H,3-6H2/t11-/m0/s1
InChIKeyQQAPIHPFWUBZLD-NSHDSACASA-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-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine
CID 171171538
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
CID 171279971
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride
CID 171180441
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166160
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299483
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171180432
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173862
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine
CID 171166242
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171292605

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine (CID 171292589) is 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine is Fc1c(Cl)ccc(C(F)(F)F)c1[C@@H](C(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine?
The InChIKey is QQAPIHPFWUBZLD-NSHDSACASA-N. The full InChI is InChI=1S/C13H13ClF6N2/c14-8-2-1-7(13(18,19)20)9(10(8)15)11(12(16)17)22-5-3-21-4-6-22/h1-2,11-12,21H,3-6H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine?
1-[(1S)-1-[3-chloro-2-fluoro-6-(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-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine is sourced from PubChem (CID 171292589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).