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

C13H23F2N3 — CID 118533762

IUPAC(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
SMILESNN1C[C@@H]2CN(CC3CCC(F)(F)CC3)C[C@@H]2C1
InChIInChI=1S/C13H23F2N3/c14-13(15)3-1-10(2-4-13)5-17-6-11-8-18(16)9-12(11)7-17/h10-12H,1-9,16H2/t11-,12+
InChIKeyWMKCRQQWEMIUSI-TXEJJXNPSA-N
MW259.34 g/mol
LogP1.55
Rot. Bonds2

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

(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine (PubChem CID 118533762) has the molecular formula C13H23F2N3 and a molecular weight of 259.34 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
PubChem CID118533762
Molecular FormulaC13H23F2N3
Molecular Weight259.34 g/mol
Exact Mass259.19
IUPAC Name(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
SMILESNN1C[C@@H]2CN(CC3CCC(F)(F)CC3)C[C@@H]2C1
InChIInChI=1S/C13H23F2N3/c14-13(15)3-1-10(2-4-13)5-17-6-11-8-18(16)9-12(11)7-17/h10-12H,1-9,16H2/t11-,12+
InChIKeyWMKCRQQWEMIUSI-TXEJJXNPSA-N
XLogP1.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

(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
2-(Cyclohexylmethyl)-5-(2,2,2-trifluoroethyl)octahydropyrrolo[3,4-c]pyrrole
CID 121185713
(3aR,6aS)-5-[(3,3-difluorocyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 121670271
5-[(4,4-Difluorocyclohexyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 144962867
(3aR,6aS)-2-(cyclohexylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
CID 118533785
2-(2-Ethyl-4-methylhexyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
CID 166981033

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
The IUPAC name of (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine (CID 118533762) is (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine is NN1C[C@@H]2CN(CC3CCC(F)(F)CC3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
The InChIKey is WMKCRQQWEMIUSI-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H23F2N3/c14-13(15)3-1-10(2-4-13)5-17-6-11-8-18(16)9-12(11)7-17/h10-12H,1-9,16H2/t11-,12+.
What are the key properties of (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine has a molecular weight of 259.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine is sourced from PubChem (CID 118533762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).