1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine

C17H15F7N2O — CID 171178115

IUPAC1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine
SMILESFc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](c1ccco1)N1CCNCC1
InChIInChI=1S/C17H15F7N2O/c18-12-9-10(16(19,20)21)8-11(17(22,23)24)14(12)15(13-2-1-7-27-13)26-5-3-25-4-6-26/h1-2,7-9,15,25H,3-6H2/t15-/m1/s1
InChIKeyJCGLFSLPAPKDSG-OAHLLOKOSA-N
MW396.31 g/mol
LogP4.45
Rot. Bonds3

About 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine

1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine (PubChem CID 171178115) has the molecular formula C17H15F7N2O and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine
PubChem CID171178115
Molecular FormulaC17H15F7N2O
Molecular Weight396.31 g/mol
Exact Mass396.11
IUPAC Name1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine
SMILESFc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](c1ccco1)N1CCNCC1
InChIInChI=1S/C17H15F7N2O/c18-12-9-10(16(19,20)21)8-11(17(22,23)24)14(12)15(13-2-1-7-27-13)26-5-3-25-4-6-26/h1-2,7-9,15,25H,3-6H2/t15-/m1/s1
InChIKeyJCGLFSLPAPKDSG-OAHLLOKOSA-N
XLogP4.45
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine
CID 171181512
1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284051
1-[(S)-furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171176421
1-[(R)-(2,6-difluoro-4-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171181410
1-[(R)-(2-bromo-6-fluorophenyl)-(furan-2-yl)methyl]piperazine
CID 171179162
1-[(1R)-2,2-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171284042
1-[(1R)-2,2,2-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171284041
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171177928
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(S)-furan-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171177233
1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine
CID 171181492
1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171176785

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine (CID 171178115) is 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine is Fc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](c1ccco1)N1CCNCC1.
What is the InChIKey of 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine?
The InChIKey is JCGLFSLPAPKDSG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15F7N2O/c18-12-9-10(16(19,20)21)8-11(17(22,23)24)14(12)15(13-2-1-7-27-13)26-5-3-25-4-6-26/h1-2,7-9,15,25H,3-6H2/t15-/m1/s1.
What are the key properties of 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine?
1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine has a molecular weight of 396.31 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine is sourced from PubChem (CID 171178115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).