N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide

C18H15ClF6N2O — CID 46190809

IUPACN-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCCNc1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF6N2O/c19-14-2-4-15(5-3-14)26-6-1-7-27-16(28)11-8-12(17(20,21)22)10-13(9-11)18(23,24)25/h2-5,8-10,26H,1,6-7H2,(H,27,28)
InChIKeyAPTDQWDLKAQITO-UHFFFAOYSA-N
MW424.77 g/mol
LogP5.61
Rot. Bonds6

About N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 46190809) has the molecular formula C18H15ClF6N2O and a molecular weight of 424.77 g/mol. Its IUPAC name is N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID46190809
Molecular FormulaC18H15ClF6N2O
Molecular Weight424.77 g/mol
Exact Mass424.08
IUPAC NameN-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCCNc1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF6N2O/c19-14-2-4-15(5-3-14)26-6-1-7-27-16(28)11-8-12(17(20,21)22)10-13(9-11)18(23,24)25/h2-5,8-10,26H,1,6-7H2,(H,27,28)
InChIKeyAPTDQWDLKAQITO-UHFFFAOYSA-N
XLogP5.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 55.61
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-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide (CID 46190809) is N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCCCNc1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is APTDQWDLKAQITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N2O/c19-14-2-4-15(5-3-14)26-6-1-7-27-16(28)11-8-12(17(20,21)22)10-13(9-11)18(23,24)25/h2-5,8-10,26H,1,6-7H2,(H,27,28).
What are the key properties of N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 424.77 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloroanilino)propyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46190809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).