2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine

C17H23F2NO — CID 105012799

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine
SMILESCNC(CC1CC2CCC1C2)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H23F2NO/c1-20-16(10-14-8-11-5-6-12(14)7-11)13-3-2-4-15(9-13)21-17(18)19/h2-4,9,11-12,14,16-17,20H,5-8,10H2,1H3
InChIKeyKQUIRUKCMXYGES-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.37
Rot. Bonds6

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine

2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine (PubChem CID 105012799) has the molecular formula C17H23F2NO and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine
PubChem CID105012799
Molecular FormulaC17H23F2NO
Molecular Weight295.37 g/mol
Exact Mass295.17
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine
SMILESCNC(CC1CC2CCC1C2)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H23F2NO/c1-20-16(10-14-8-11-5-6-12(14)7-11)13-3-2-4-15(9-13)21-17(18)19/h2-4,9,11-12,14,16-17,20H,5-8,10H2,1H3
InChIKeyKQUIRUKCMXYGES-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(difluoromethoxy)phenyl]-N-methylethanamine
CID 105012798
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 63688463
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylphenyl)-N-methylethanamine
CID 43480253
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-fluoro-3-methylphenyl)-N-methylethanamine
CID 79559314
1-[3-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 114979665
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)-N-methylethanamine
CID 105012745
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine
CID 104657552
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105012704
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylethanamine
CID 63502032
2-cyclobutyl-N-methyl-1-(3-propan-2-yloxyphenyl)ethanamine
CID 115863611
2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-pyridin-2-ylethanamine
CID 79558657
2-(2-bicyclo[2.2.1]heptanyl)-1-isoquinolin-8-yl-N-methylethanamine
CID 103137904

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine (CID 105012799) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine is CNC(CC1CC2CCC1C2)c1cccc(OC(F)F)c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine?
The InChIKey is KQUIRUKCMXYGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO/c1-20-16(10-14-8-11-5-6-12(14)7-11)13-3-2-4-15(9-13)21-17(18)19/h2-4,9,11-12,14,16-17,20H,5-8,10H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine?
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine has a molecular weight of 295.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 105012799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).