N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine

C18H17ClF6N2 — CID 46224824

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine
SMILESFC(F)(F)c1cc(CNCCCNc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF6N2/c19-15-2-4-16(5-3-15)27-7-1-6-26-11-12-8-13(17(20,21)22)10-14(9-12)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2
InChIKeyWTSHNZGKOWONII-UHFFFAOYSA-N
MW410.79 g/mol
LogP5.97
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine (PubChem CID 46224824) has the molecular formula C18H17ClF6N2 and a molecular weight of 410.79 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine
PubChem CID46224824
Molecular FormulaC18H17ClF6N2
Molecular Weight410.79 g/mol
Exact Mass410.10
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine
SMILESFC(F)(F)c1cc(CNCCCNc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF6N2/c19-15-2-4-16(5-3-15)27-7-1-6-26-11-12-8-13(17(20,21)22)10-14(9-12)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2
InChIKeyWTSHNZGKOWONII-UHFFFAOYSA-N
XLogP5.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.79
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine (CID 46224824) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine is FC(F)(F)c1cc(CNCCCNc2ccc(Cl)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine?
The InChIKey is WTSHNZGKOWONII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF6N2/c19-15-2-4-16(5-3-15)27-7-1-6-26-11-12-8-13(17(20,21)22)10-14(9-12)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine has a molecular weight of 410.79 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-(4-chlorophenyl)propane-1,3-diamine is sourced from PubChem (CID 46224824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).