cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine

C13H23F3N2O — CID 156746039

IUPACcis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine
SMILESCC(C)N1C[C@H](O[C@H]2CCCC(F)(F)[C@@H]2N)[C@@H](F)C1
InChIInChI=1S/C13H23F3N2O/c1-8(2)18-6-9(14)11(7-18)19-10-4-3-5-13(15,16)12(10)17/h8-12H,3-7,17H2,1-2H3/t9-,10-,11-,12+/m0/s1
InChIKeyCQMSKMWRBMTOHU-FIQHERPVSA-N
MW280.33 g/mol
LogP1.95
Rot. Bonds3

About cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine

cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine (PubChem CID 156746039) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine
PubChem CID156746039
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Namecis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine
SMILESCC(C)N1C[C@H](O[C@H]2CCCC(F)(F)[C@@H]2N)[C@@H](F)C1
InChIInChI=1S/C13H23F3N2O/c1-8(2)18-6-9(14)11(7-18)19-10-4-3-5-13(15,16)12(10)17/h8-12H,3-7,17H2,1-2H3/t9-,10-,11-,12+/m0/s1
InChIKeyCQMSKMWRBMTOHU-FIQHERPVSA-N
XLogP1.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,6S)-6-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]oxy-2,2-difluorocyclohexan-1-amine
CID 174002661
(3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine
CID 163495004
[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
CID 172554517
1-[(1S,6R)-6-ethoxy-2,2-difluorocyclohexyl]-4-propan-2-ylpiperazine
CID 163428700
[(1R,2S)-2-amino-3,3-difluorocyclohexyl] 2,2,2-trifluoroacetate
CID 172554528
(4S)-3-fluoro-8-propan-2-yl-8-azaspiro[4.5]decan-4-amine
CID 146477423
trans-(1S,2S)-2-amino-3,3-difluorocyclohexan-1-ol
CID 58385996
ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 159480431
6,6-dimethyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane
CID 169193368
1-[(1S,2R)-2-amino-3,3-difluorocyclohexyl]-N-methyl-N-propan-2-ylpiperidin-4-amine
CID 156746068
ethane;3-fluoro-N-methyl-1-propan-2-ylazepan-4-amine
CID 142347878
1-propan-2-ylazetidin-3-amine;hydrochloride
CID 134588428

Frequently Asked Questions

What is the IUPAC name of cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine?
The IUPAC name of cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine (CID 156746039) is cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine.
What is the SMILES notation for cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine?
The canonical SMILES for cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine is CC(C)N1C[C@H](O[C@H]2CCCC(F)(F)[C@@H]2N)[C@@H](F)C1.
What is the InChIKey of cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine?
The InChIKey is CQMSKMWRBMTOHU-FIQHERPVSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-8(2)18-6-9(14)11(7-18)19-10-4-3-5-13(15,16)12(10)17/h8-12H,3-7,17H2,1-2H3/t9-,10-,11-,12+/m0/s1.
What are the key properties of cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine?
cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine has a molecular weight of 280.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,6S)-2,2-difluoro-6-[(3S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]oxycyclohexan-1-amine is sourced from PubChem (CID 156746039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).