N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine

C15H19ClFNO2 — CID 155954262

IUPACN-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine
SMILESCC(NCC1C[C@@H]2COC[C@@H]2O1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFNO2/c1-9(10-2-3-13(16)14(17)5-10)18-6-12-4-11-7-19-8-15(11)20-12/h2-3,5,9,11-12,15,18H,4,6-8H2,1H3/t9?,11-,12?,15+/m1/s1
InChIKeyRKCUSTANCRPEBY-HFSBOCFHSA-N
MW299.77 g/mol
LogP2.93
Rot. Bonds4

About N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine

N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine (PubChem CID 155954262) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine
PubChem CID155954262
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC NameN-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine
SMILESCC(NCC1C[C@@H]2COC[C@@H]2O1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFNO2/c1-9(10-2-3-13(16)14(17)5-10)18-6-12-4-11-7-19-8-15(11)20-12/h2-3,5,9,11-12,15,18H,4,6-8H2,1H3/t9?,11-,12?,15+/m1/s1
InChIKeyRKCUSTANCRPEBY-HFSBOCFHSA-N
XLogP2.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine?
The IUPAC name of N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine (CID 155954262) is N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine?
The canonical SMILES for N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine is CC(NCC1C[C@@H]2COC[C@@H]2O1)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine?
The InChIKey is RKCUSTANCRPEBY-HFSBOCFHSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-9(10-2-3-13(16)14(17)5-10)18-6-12-4-11-7-19-8-15(11)20-12/h2-3,5,9,11-12,15,18H,4,6-8H2,1H3/t9?,11-,12?,15+/m1/s1.
What are the key properties of N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine?
N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine has a molecular weight of 299.77 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methyl]-1-(4-chloro-3-fluorophenyl)ethanamine is sourced from PubChem (CID 155954262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).