N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine

C27H30Cl3F3N4 — CID 59751013

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine
SMILESFc1ccc(CNCCN(CCNCc2ccc(F)cc2Cl)CCNCc2ccc(F)cc2Cl)c(Cl)c1
InChIInChI=1S/C27H30Cl3F3N4/c28-25-13-22(31)4-1-19(25)16-34-7-10-37(11-8-35-17-20-2-5-23(32)14-26(20)29)12-9-36-18-21-3-6-24(33)15-27(21)30/h1-6,13-15,34-36H,7-12,16-18H2
InChIKeyICGHFIKOEZTOKZ-UHFFFAOYSA-N
MW573.92 g/mol
LogP6.04
Rot. Bonds15

About N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine

N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine (PubChem CID 59751013) has the molecular formula C27H30Cl3F3N4 and a molecular weight of 573.92 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine
PubChem CID59751013
Molecular FormulaC27H30Cl3F3N4
Molecular Weight573.92 g/mol
Exact Mass572.15
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine
SMILESFc1ccc(CNCCN(CCNCc2ccc(F)cc2Cl)CCNCc2ccc(F)cc2Cl)c(Cl)c1
InChIInChI=1S/C27H30Cl3F3N4/c28-25-13-22(31)4-1-19(25)16-34-7-10-37(11-8-35-17-20-2-5-23(32)14-26(20)29)12-9-36-18-21-3-6-24(33)15-27(21)30/h1-6,13-15,34-36H,7-12,16-18H2
InChIKeyICGHFIKOEZTOKZ-UHFFFAOYSA-N
XLogP6.04
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.92
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine (CID 59751013) is N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine is Fc1ccc(CNCCN(CCNCc2ccc(F)cc2Cl)CCNCc2ccc(F)cc2Cl)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The InChIKey is ICGHFIKOEZTOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl3F3N4/c28-25-13-22(31)4-1-19(25)16-34-7-10-37(11-8-35-17-20-2-5-23(32)14-26(20)29)12-9-36-18-21-3-6-24(33)15-27(21)30/h1-6,13-15,34-36H,7-12,16-18H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 573.92 g/mol, XLogP of 6.04, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-bis[2-[(2-chloro-4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 59751013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).