6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide

C17H9Cl2F3N2O2 — CID 4592687

IUPAC6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
SMILESNC(=O)c1cc2cc(Cl)cc(Cl)c2o/c1=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H9Cl2F3N2O2/c18-10-5-8-6-12(15(23)25)16(26-14(8)13(19)7-10)24-11-3-1-9(2-4-11)17(20,21)22/h1-7H,(H2,23,25)/b24-16-
InChIKeyVPTQYRMAJHEKJB-JLPGSUDCSA-N
MW401.17 g/mol
LogP5.09
Rot. Bonds2

About 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide

6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide (PubChem CID 4592687) has the molecular formula C17H9Cl2F3N2O2 and a molecular weight of 401.17 g/mol. Its IUPAC name is 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
PubChem CID4592687
Molecular FormulaC17H9Cl2F3N2O2
Molecular Weight401.17 g/mol
Exact Mass400.00
IUPAC Name6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
SMILESNC(=O)c1cc2cc(Cl)cc(Cl)c2o/c1=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H9Cl2F3N2O2/c18-10-5-8-6-12(15(23)25)16(26-14(8)13(19)7-10)24-11-3-1-9(2-4-11)17(20,21)22/h1-7H,(H2,23,25)/b24-16-
InChIKeyVPTQYRMAJHEKJB-JLPGSUDCSA-N
XLogP5.09
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.17
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The IUPAC name of 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide (CID 4592687) is 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide.
What is the SMILES notation for 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The canonical SMILES for 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide is NC(=O)c1cc2cc(Cl)cc(Cl)c2o/c1=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The InChIKey is VPTQYRMAJHEKJB-JLPGSUDCSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O2/c18-10-5-8-6-12(15(23)25)16(26-14(8)13(19)7-10)24-11-3-1-9(2-4-11)17(20,21)22/h1-7H,(H2,23,25)/b24-16-.
What are the key properties of 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide has a molecular weight of 401.17 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-[4-(trifluoromethyl)phenyl]iminochromene-3-carboxamide is sourced from PubChem (CID 4592687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).