N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine

C23H25ClF3N3O — CID 66556492

IUPACN'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine
SMILESCC(C)(C)NCCCNc1c(-c2ccc(OC(F)(F)F)cc2)cnc2cc(Cl)ccc12
InChIInChI=1S/C23H25ClF3N3O/c1-22(2,3)30-12-4-11-28-21-18-10-7-16(24)13-20(18)29-14-19(21)15-5-8-17(9-6-15)31-23(25,26)27/h5-10,13-14,30H,4,11-12H2,1-3H3,(H,28,29)
InChIKeyLODHJXVXYHBNFT-UHFFFAOYSA-N
MW451.92 g/mol
LogP6.64
Rot. Bonds7

About N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine

N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine (PubChem CID 66556492) has the molecular formula C23H25ClF3N3O and a molecular weight of 451.92 g/mol. Its IUPAC name is N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine
PubChem CID66556492
Molecular FormulaC23H25ClF3N3O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC NameN'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine
SMILESCC(C)(C)NCCCNc1c(-c2ccc(OC(F)(F)F)cc2)cnc2cc(Cl)ccc12
InChIInChI=1S/C23H25ClF3N3O/c1-22(2,3)30-12-4-11-28-21-18-10-7-16(24)13-20(18)29-14-19(21)15-5-8-17(9-6-15)31-23(25,26)27/h5-10,13-14,30H,4,11-12H2,1-3H3,(H,28,29)
InChIKeyLODHJXVXYHBNFT-UHFFFAOYSA-N
XLogP6.64
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 56.64
H-Bond Donors ≤ 52
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'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine (CID 66556492) is N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine is CC(C)(C)NCCCNc1c(-c2ccc(OC(F)(F)F)cc2)cnc2cc(Cl)ccc12.
What is the InChIKey of N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine?
The InChIKey is LODHJXVXYHBNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O/c1-22(2,3)30-12-4-11-28-21-18-10-7-16(24)13-20(18)29-14-19(21)15-5-8-17(9-6-15)31-23(25,26)27/h5-10,13-14,30H,4,11-12H2,1-3H3,(H,28,29).
What are the key properties of N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine?
N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine has a molecular weight of 451.92 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[7-chloro-3-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 66556492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).