7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde

C20H15F6NO4 — CID 162257944

IUPAC7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESNc1ccc(Cc2ccc3c(c2)OC(C(F)(F)F)C(C(=O)O)=C3)cc1.O=CC(F)(F)F
InChIInChI=1S/C18H14F3NO3.C2HF3O/c19-18(20,21)16-14(17(23)24)9-12-4-1-11(8-15(12)25-16)7-10-2-5-13(22)6-3-10;3-2(4,5)1-6/h1-6,8-9,16H,7,22H2,(H,23,24);1H
InChIKeyZYVQSSDMPGPTRU-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.40
Rot. Bonds3

About 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde

7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 162257944) has the molecular formula C20H15F6NO4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
PubChem CID162257944
Molecular FormulaC20H15F6NO4
Molecular Weight447.33 g/mol
Exact Mass447.09
IUPAC Name7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESNc1ccc(Cc2ccc3c(c2)OC(C(F)(F)F)C(C(=O)O)=C3)cc1.O=CC(F)(F)F
InChIInChI=1S/C18H14F3NO3.C2HF3O/c19-18(20,21)16-14(17(23)24)9-12-4-1-11(8-15(12)25-16)7-10-2-5-13(22)6-3-10;3-2(4,5)1-6/h1-6,8-9,16H,7,22H2,(H,23,24);1H
InChIKeyZYVQSSDMPGPTRU-UHFFFAOYSA-N
XLogP4.40
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 162257944) is 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is Nc1ccc(Cc2ccc3c(c2)OC(C(F)(F)F)C(C(=O)O)=C3)cc1.O=CC(F)(F)F.
What is the InChIKey of 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is ZYVQSSDMPGPTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3.C2HF3O/c19-18(20,21)16-14(17(23)24)9-12-4-1-11(8-15(12)25-16)7-10-2-5-13(22)6-3-10;3-2(4,5)1-6/h1-6,8-9,16H,7,22H2,(H,23,24);1H.
What are the key properties of 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 447.33 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162257944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).