6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane

C14H18F2N2O — CID 134435302

IUPAC6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1CC2CC(C1)N2Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H18F2N2O/c1-17-8-11-6-12(9-17)18(11)7-10-2-4-13(5-3-10)19-14(15)16/h2-5,11-12,14H,6-9H2,1H3
InChIKeyIZZZIFGAKUHTDF-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.18
Rot. Bonds4

About 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane

6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134435302) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134435302
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1CC2CC(C1)N2Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H18F2N2O/c1-17-8-11-6-12(9-17)18(11)7-10-2-4-13(5-3-10)19-14(15)16/h2-5,11-12,14H,6-9H2,1H3
InChIKeyIZZZIFGAKUHTDF-UHFFFAOYSA-N
XLogP2.18
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[[4-(difluoromethoxy)phenyl]methyl]-5-methylpyrrolidin-3-yl]methanamine
CID 115486318
[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 55030271
(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839933
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyphenoxy)azetidine
CID 56886222
1-[[4-(difluoromethoxy)phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120774453
(3R)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 167713987
[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 75467118
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
1-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249108
1-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]azetidin-3-amine
CID 65244673
1-(difluoromethoxy)-4-[2-(4-ethoxyphenyl)ethyl]benzene
CID 19436101
6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 126752893

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane (CID 134435302) is 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane is CN1CC2CC(C1)N2Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is IZZZIFGAKUHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-17-8-11-6-12(9-17)18(11)7-10-2-4-13(5-3-10)19-14(15)16/h2-5,11-12,14H,6-9H2,1H3.
What are the key properties of 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 268.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134435302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).