N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid

C18H19ClF3NO4 — CID 44593872

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccc(OC)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18ClNO2.C2HF3O2/c1-19-14-6-3-12(4-7-14)10-18-11-13-5-8-16(20-2)15(17)9-13;3-2(4,5)1(6)7/h3-9,18H,10-11H2,1-2H3;(H,6,7)
InChIKeyCOZGKQJUAIYNDP-UHFFFAOYSA-N
MW405.80 g/mol
LogP4.28
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid

N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44593872) has the molecular formula C18H19ClF3NO4 and a molecular weight of 405.80 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID44593872
Molecular FormulaC18H19ClF3NO4
Molecular Weight405.80 g/mol
Exact Mass405.10
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccc(OC)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18ClNO2.C2HF3O2/c1-19-14-6-3-12(4-7-14)10-18-11-13-5-8-16(20-2)15(17)9-13;3-2(4,5)1(6)7/h3-9,18H,10-11H2,1-2H3;(H,6,7)
InChIKeyCOZGKQJUAIYNDP-UHFFFAOYSA-N
XLogP4.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid (CID 44593872) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2ccc(OC)c(Cl)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is COZGKQJUAIYNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2.C2HF3O2/c1-19-14-6-3-12(4-7-14)10-18-11-13-5-8-16(20-2)15(17)9-13;3-2(4,5)1(6)7/h3-9,18H,10-11H2,1-2H3;(H,6,7).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 405.80 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44593872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).