(4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine

C11H20F2N2 — CID 177262036

IUPAC(4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine
SMILESC[C@@H]1CN(C)CC2CC(F)(F)CN2[C@@H]1C
InChIInChI=1S/C11H20F2N2/c1-8-5-14(3)6-10-4-11(12,13)7-15(10)9(8)2/h8-10H,4-7H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyPELCHFIDUDAKBN-MGRQHWMJSA-N
MW218.29 g/mol
LogP1.67
Rot. Bonds

About (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine

(4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine (PubChem CID 177262036) has the molecular formula C11H20F2N2 and a molecular weight of 218.29 g/mol. Its IUPAC name is (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine
PubChem CID177262036
Molecular FormulaC11H20F2N2
Molecular Weight218.29 g/mol
Exact Mass218.16
IUPAC Name(4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine
SMILESC[C@@H]1CN(C)CC2CC(F)(F)CN2[C@@H]1C
InChIInChI=1S/C11H20F2N2/c1-8-5-14(3)6-10-4-11(12,13)7-15(10)9(8)2/h8-10H,4-7H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyPELCHFIDUDAKBN-MGRQHWMJSA-N
XLogP1.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

3,3-difluoro-1-(1-methylazetidin-3-yl)azetidine
CID 122608330
(3R,4R)-1,3,4-trimethylpyrrolidine
CID 58622802
ethane;(3S,4R)-3-fluoro-1,4-dimethylpyrrolidine
CID 170715036
5,5-difluoro-N,N,1-trimethylpiperidin-3-amine
CID 162620550
5,5-difluoro-1-methylpiperidin-3-ol
CID 130890639
ethane;3-(fluoromethyl)-1,4-dimethylpyrrolidine
CID 142151955
2-(4,4-difluoro-1-piperidin-4-ylpyrrolidin-2-yl)propan-2-ol
CID 118295186
3-fluoro-1,5-dimethyl-4-propan-2-ylpiperidine
CID 156794238
ethane;3-methyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 142521754
3,3-difluoro-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine
CID 156546245
(6R,7R,10aR)-2,6,7-trimethyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepine
CID 177261861
(3,3-difluorocyclopentyl)-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 145332421

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine (CID 177262036) is (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine is C[C@@H]1CN(C)CC2CC(F)(F)CN2[C@@H]1C.
What is the InChIKey of (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The InChIKey is PELCHFIDUDAKBN-MGRQHWMJSA-N. The full InChI is InChI=1S/C11H20F2N2/c1-8-5-14(3)6-10-4-11(12,13)7-15(10)9(8)2/h8-10H,4-7H2,1-3H3/t8-,9-,10?/m1/s1.
What are the key properties of (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
(4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine has a molecular weight of 218.29 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-8,8-difluoro-2,4,5-trimethyl-3,4,5,7,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 177262036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).