N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine

C17H23ClFN — CID 103041039

IUPACN-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine
SMILESCCNCC1(Cc2ccc(F)c(Cl)c2)CC2CCC1C2
InChIInChI=1S/C17H23ClFN/c1-2-20-11-17(9-12-3-5-14(17)7-12)10-13-4-6-16(19)15(18)8-13/h4,6,8,12,14,20H,2-3,5,7,9-11H2,1H3
InChIKeyZCHIGEDIEDWYMV-UHFFFAOYSA-N
MW295.83 g/mol
LogP4.44
Rot. Bonds5

About N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine

N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine (PubChem CID 103041039) has the molecular formula C17H23ClFN and a molecular weight of 295.83 g/mol. Its IUPAC name is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine
PubChem CID103041039
Molecular FormulaC17H23ClFN
Molecular Weight295.83 g/mol
Exact Mass295.15
IUPAC NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine
SMILESCCNCC1(Cc2ccc(F)c(Cl)c2)CC2CCC1C2
InChIInChI=1S/C17H23ClFN/c1-2-20-11-17(9-12-3-5-14(17)7-12)10-13-4-6-16(19)15(18)8-13/h4,6,8,12,14,20H,2-3,5,7,9-11H2,1H3
InChIKeyZCHIGEDIEDWYMV-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine?
The IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine (CID 103041039) is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine is CCNCC1(Cc2ccc(F)c(Cl)c2)CC2CCC1C2.
What is the InChIKey of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine?
The InChIKey is ZCHIGEDIEDWYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN/c1-2-20-11-17(9-12-3-5-14(17)7-12)10-13-4-6-16(19)15(18)8-13/h4,6,8,12,14,20H,2-3,5,7,9-11H2,1H3.
What are the key properties of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine?
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine has a molecular weight of 295.83 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine is sourced from PubChem (CID 103041039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).