(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine

C13H16F2N2 — CID 124676069

IUPAC(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESFc1ccc(N2CCN[C@H]3CCC[C@@H]32)cc1F
InChIInChI=1S/C13H16F2N2/c14-10-5-4-9(8-11(10)15)17-7-6-16-12-2-1-3-13(12)17/h4-5,8,12-13,16H,1-3,6-7H2/t12-,13-/m0/s1
InChIKeyAPKZMGFTMSSXLC-STQMWFEESA-N
MW238.28 g/mol
LogP2.30
Rot. Bonds1

About (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine

(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (PubChem CID 124676069) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.

Molecular Properties

Compound Name(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
PubChem CID124676069
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESFc1ccc(N2CCN[C@H]3CCC[C@@H]32)cc1F
InChIInChI=1S/C13H16F2N2/c14-10-5-4-9(8-11(10)15)17-7-6-16-12-2-1-3-13(12)17/h4-5,8,12-13,16H,1-3,6-7H2/t12-,13-/m0/s1
InChIKeyAPKZMGFTMSSXLC-STQMWFEESA-N
XLogP2.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675903
(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676021
(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676052
(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675905
4-(4-methoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571347
(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675892
ethane;4-(3-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
CID 171540537
(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676056
4-(4-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571307
4-(3-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571308
(4aS,7aS)-4-(2,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676031
(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676035

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The IUPAC name of (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (CID 124676069) is (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.
What is the SMILES notation for (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The canonical SMILES for (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is Fc1ccc(N2CCN[C@H]3CCC[C@@H]32)cc1F.
What is the InChIKey of (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The InChIKey is APKZMGFTMSSXLC-STQMWFEESA-N. The full InChI is InChI=1S/C13H16F2N2/c14-10-5-4-9(8-11(10)15)17-7-6-16-12-2-1-3-13(12)17/h4-5,8,12-13,16H,1-3,6-7H2/t12-,13-/m0/s1.
What are the key properties of (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine has a molecular weight of 238.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is sourced from PubChem (CID 124676069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).