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

C16H28F2N2 — CID 146201386

IUPAC(3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)N1C[C@H]2CN(CC3CCC(F)(F)CC3)C[C@H]2C1
InChIInChI=1S/C16H28F2N2/c1-12(2)20-10-14-8-19(9-15(14)11-20)7-13-3-5-16(17,18)6-4-13/h12-15H,3-11H2,1-2H3/t14-,15+
InChIKeyAXUCZECVEKQHFF-GASCZTMLSA-N
MW286.41 g/mol
LogP3.08
Rot. Bonds3

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

(3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 146201386) has the molecular formula C16H28F2N2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID146201386
Molecular FormulaC16H28F2N2
Molecular Weight286.41 g/mol
Exact Mass286.22
IUPAC Name(3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)N1C[C@H]2CN(CC3CCC(F)(F)CC3)C[C@H]2C1
InChIInChI=1S/C16H28F2N2/c1-12(2)20-10-14-8-19(9-15(14)11-20)7-13-3-5-16(17,18)6-4-13/h12-15H,3-11H2,1-2H3/t14-,15+
InChIKeyAXUCZECVEKQHFF-GASCZTMLSA-N
XLogP3.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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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
(3aR,6aS)-5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534936
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
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
6,6-Difluoro-7-methyl-1,2,3,5,7,8-hexahydropyrrolizine
CID 175970564
2,6,6-trifluoro-8-propan-2-yl-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 176800860
4-ethyl-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207533
4-ethyl-5-[4-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209454
4,4-Dimethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209748

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 146201386) is (3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)N1C[C@H]2CN(CC3CCC(F)(F)CC3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is AXUCZECVEKQHFF-GASCZTMLSA-N. The full InChI is InChI=1S/C16H28F2N2/c1-12(2)20-10-14-8-19(9-15(14)11-20)7-13-3-5-16(17,18)6-4-13/h12-15H,3-11H2,1-2H3/t14-,15+.
What are the key properties of (3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 286.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 146201386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).