4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane

C17H30F3N3 — CID 145012104

IUPAC4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane
SMILESCC1NCNC(N2CCCC2C2CCC(C(C)(F)F)CC2)C1F
InChIInChI=1S/C17H30F3N3/c1-11-15(18)16(22-10-21-11)23-9-3-4-14(23)12-5-7-13(8-6-12)17(2,19)20/h11-16,21-22H,3-10H2,1-2H3
InChIKeyJVPSKPWVAIQVHI-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.12
Rot. Bonds3

About 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane

4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane (PubChem CID 145012104) has the molecular formula C17H30F3N3 and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane.

Molecular Properties

Compound Name4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane
PubChem CID145012104
Molecular FormulaC17H30F3N3
Molecular Weight333.44 g/mol
Exact Mass333.24
IUPAC Name4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane
SMILESCC1NCNC(N2CCCC2C2CCC(C(C)(F)F)CC2)C1F
InChIInChI=1S/C17H30F3N3/c1-11-15(18)16(22-10-21-11)23-9-3-4-14(23)12-5-7-13(8-6-12)17(2,19)20/h11-16,21-22H,3-10H2,1-2H3
InChIKeyJVPSKPWVAIQVHI-UHFFFAOYSA-N
XLogP3.12
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane with MolForge

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Related Compounds

6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine
CID 145011972
(2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol
CID 148665611
7-methyl-6-azatricyclo[6.2.1.02,6]undecane
CID 45098495
5-(2-cyclopentylpyrrolidin-1-yl)-2-methylpiperidine
CID 63155886
10-methyl-2-azatricyclo[5.3.1.02,6]undecane
CID 71430606
1-(3-methylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65320963
1-(4-tert-butylcyclohexyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62275570
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone
CID 114908901
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)cycloheptan-1-amine
CID 65321124
1-(5-methylpiperidin-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 113296904
1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677812
(4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 100898605

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane?
The IUPAC name of 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane (CID 145012104) is 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane.
What is the SMILES notation for 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane?
The canonical SMILES for 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane is CC1NCNC(N2CCCC2C2CCC(C(C)(F)F)CC2)C1F.
What is the InChIKey of 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane?
The InChIKey is JVPSKPWVAIQVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N3/c1-11-15(18)16(22-10-21-11)23-9-3-4-14(23)12-5-7-13(8-6-12)17(2,19)20/h11-16,21-22H,3-10H2,1-2H3.
What are the key properties of 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane?
4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane has a molecular weight of 333.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane is sourced from PubChem (CID 145012104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).