3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide

C21H13F3N2O2 — CID 997821

IUPAC3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide
SMILESNC(=O)c1cc2c(ccc3ccccc32)o/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)13-5-3-6-14(10-13)26-20-17(19(25)27)11-16-15-7-2-1-4-12(15)8-9-18(16)28-20/h1-11H,(H2,25,27)/b26-20-
InChIKeyMVJSJDKPITZKCN-QOMWVZHYSA-N
MW382.34 g/mol
LogP4.94
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide

3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide (PubChem CID 997821) has the molecular formula C21H13F3N2O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide
PubChem CID997821
Molecular FormulaC21H13F3N2O2
Molecular Weight382.34 g/mol
Exact Mass382.09
IUPAC Name3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide
SMILESNC(=O)c1cc2c(ccc3ccccc32)o/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)13-5-3-6-14(10-13)26-20-17(19(25)27)11-16-15-7-2-1-4-12(15)8-9-18(16)28-20/h1-11H,(H2,25,27)/b26-20-
InChIKeyMVJSJDKPITZKCN-QOMWVZHYSA-N
XLogP4.94
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide
CID 5041109
6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 1020866
5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carboxamide
CID 5146216
6-bromo-2-(3-methylphenyl)iminochromene-3-carboxamide
CID 4012007
6-bromo-2-phenyliminochromene-3-carboxamide
CID 747316
6-methoxy-2-(3-methoxyphenyl)iminochromene-3-carboxamide
CID 4555471
1-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 163481730
7-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 136777825
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597
N,N-dimethylbenzo[e][1]benzofuran-2-carboxamide
CID 2990859
methyl 3-[(3-carbamoyl-7-hydroxychromen-2-ylidene)amino]benzoate
CID 135631698
8-methoxy-N-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 51367160

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide (CID 997821) is 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide is NC(=O)c1cc2c(ccc3ccccc32)o/c1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide?
The InChIKey is MVJSJDKPITZKCN-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H13F3N2O2/c22-21(23,24)13-5-3-6-14(10-13)26-20-17(19(25)27)11-16-15-7-2-1-4-12(15)8-9-18(16)28-20/h1-11H,(H2,25,27)/b26-20-.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide?
3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide has a molecular weight of 382.34 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 997821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).