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

C8H13F2N — CID 177157131

IUPAC(3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCC(F)(F)[C@@H]2C1
InChIInChI=1S/C8H13F2N/c1-11-4-6-2-3-8(9,10)7(6)5-11/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyKGZRUNQYQJUGNX-NKWVEPMBSA-N
MW161.19 g/mol
LogP1.59
Rot. Bonds

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

(3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 177157131) has the molecular formula C8H13F2N and a molecular weight of 161.19 g/mol. Its IUPAC name is (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID177157131
Molecular FormulaC8H13F2N
Molecular Weight161.19 g/mol
Exact Mass161.10
IUPAC Name(3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCC(F)(F)[C@@H]2C1
InChIInChI=1S/C8H13F2N/c1-11-4-6-2-3-8(9,10)7(6)5-11/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyKGZRUNQYQJUGNX-NKWVEPMBSA-N
XLogP1.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole with MolForge

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Related Compounds

2-(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetic acid;hydrochloride
CID 130628861
4-[(3aR,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline
CID 129499543
4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline
CID 129499540
ethane;2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 91339086
2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol
CID 121215379
1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one
CID 129494748
[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 129499772
4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid
CID 129495078
[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 129499777
2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine
CID 121201923
(3aS,6aS)-4,4-difluoro-2,3,3a,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 96581646
(1R,2S,9S)-5,5-difluoro-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 72735143

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 177157131) is (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole is CN1C[C@@H]2CCC(F)(F)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is KGZRUNQYQJUGNX-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13F2N/c1-11-4-6-2-3-8(9,10)7(6)5-11/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 161.19 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 177157131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).