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

C13H21F2IN2 — CID 144963084

IUPAC(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC1(F)CCC(CN2C[C@H]3CN(I)C[C@H]3C2)CC1
InChIInChI=1S/C13H21F2IN2/c14-13(15)3-1-10(2-4-13)5-17-6-11-8-18(16)9-12(11)7-17/h10-12H,1-9H2/t11-,12+
InChIKeyHJVFWHLVQJZIEW-TXEJJXNPSA-N
MW370.23 g/mol
LogP3.03
Rot. Bonds2

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

(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 144963084) has the molecular formula C13H21F2IN2 and a molecular weight of 370.23 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID144963084
Molecular FormulaC13H21F2IN2
Molecular Weight370.23 g/mol
Exact Mass370.07
IUPAC Name(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC1(F)CCC(CN2C[C@H]3CN(I)C[C@H]3C2)CC1
InChIInChI=1S/C13H21F2IN2/c14-13(15)3-1-10(2-4-13)5-17-6-11-8-18(16)9-12(11)7-17/h10-12H,1-9H2/t11-,12+
InChIKeyHJVFWHLVQJZIEW-TXEJJXNPSA-N
XLogP3.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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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
(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
(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-Cyclohexyl-5-(2,2,2-trifluoroethyl)octahydropyrrolo[3,4-c]pyrrole
CID 121185706
2-(Cyclohexylmethyl)-5-(2,2,2-trifluoroethyl)octahydropyrrolo[3,4-c]pyrrole
CID 121185713
2-(4-Methylcyclohexyl)-5-(2,2,2-trifluoroethyl)octahydropyrrolo[3,4-c]pyrrole
CID 121185740
2-(Cyclopentylmethyl)-5-(2,2,2-trifluoroethyl)octahydropyrrolo[3,4-c]pyrrole
CID 121185743
(3aR,6aS)-5-[(3,3-difluorocyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 121670270
(3aR,6aS)-5-[(3,3-difluorocyclohexyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 121670271

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 144963084) is (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is FC1(F)CCC(CN2C[C@H]3CN(I)C[C@H]3C2)CC1.
What is the InChIKey of (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HJVFWHLVQJZIEW-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H21F2IN2/c14-13(15)3-1-10(2-4-13)5-17-6-11-8-18(16)9-12(11)7-17/h10-12H,1-9H2/t11-,12+.
What are the key properties of (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 370.23 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4,4-difluorocyclohexyl)methyl]-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 144963084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).