(3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H24F2N2 — CID 118534936

IUPAC(3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC3CCC(F)(F)CC3)C[C@@H]2C1
InChIInChI=1S/C14H24F2N2/c1-17-7-12-9-18(10-13(12)8-17)6-11-2-4-14(15,16)5-3-11/h11-13H,2-10H2,1H3/t12-,13+
InChIKeyYSSKCPUDFMUPSQ-BETUJISGSA-N
MW258.36 g/mol
LogP2.31
Rot. Bonds2

About (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118534936) has the molecular formula C14H24F2N2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118534936
Molecular FormulaC14H24F2N2
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC3CCC(F)(F)CC3)C[C@@H]2C1
InChIInChI=1S/C14H24F2N2/c1-17-7-12-9-18(10-13(12)8-17)6-11-2-4-14(15,16)5-3-11/h11-13H,2-10H2,1H3/t12-,13+
InChIKeyYSSKCPUDFMUPSQ-BETUJISGSA-N
XLogP2.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6aS)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118531454
(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
CID 118533762
2-[(4,4-difluorocyclohexyl)methyl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
CID 123723512
5-[(4,4-Difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;ethane
CID 144962866
(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 144963084
(3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 146201386
2,6-Difluoro-8-propan-2-yl-1,2,3,5,6,7-hexahydropyrrolizine
CID 163614746
6,6-difluoro-8-propan-2-yl-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 163614747
7,7-difluoro-8-propan-2-yl-2,3,5,6-tetrahydro-1H-pyrrolizine
CID 163614748
(6R)-2,6-difluoro-8-propan-2-yl-1,2,3,5,6,7-hexahydropyrrolizine
CID 166984332
(1S,6R,8S)-1,6-difluoro-8-propan-2-yl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176776102
(2R,6R)-2,6-difluoro-8-propan-2-yl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176776169

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118534936) is (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@@H]2CN(CC3CCC(F)(F)CC3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is YSSKCPUDFMUPSQ-BETUJISGSA-N. The full InChI is InChI=1S/C14H24F2N2/c1-17-7-12-9-18(10-13(12)8-17)6-11-2-4-14(15,16)5-3-11/h11-13H,2-10H2,1H3/t12-,13+.
What are the key properties of (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 258.36 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118534936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).