5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H13ClF3NO3 — CID 151401493

IUPAC5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESNCc1ccc(-c2c(Cl)ccc3c2C=C(C(=O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C18H13ClF3NO3/c19-13-5-6-14-11(15(13)10-3-1-9(8-23)2-4-10)7-12(17(24)25)16(26-14)18(20,21)22/h1-7,16H,8,23H2,(H,24,25)
InChIKeyOWOUBZSERFUVEZ-UHFFFAOYSA-N
MW383.75 g/mol
LogP4.26
Rot. Bonds3

About 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 151401493) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID151401493
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESNCc1ccc(-c2c(Cl)ccc3c2C=C(C(=O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C18H13ClF3NO3/c19-13-5-6-14-11(15(13)10-3-1-9(8-23)2-4-10)7-12(17(24)25)16(26-14)18(20,21)22/h1-7,16H,8,23H2,(H,24,25)
InChIKeyOWOUBZSERFUVEZ-UHFFFAOYSA-N
XLogP4.26
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 151401493) is 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is NCc1ccc(-c2c(Cl)ccc3c2C=C(C(=O)O)C(C(F)(F)F)O3)cc1.
What is the InChIKey of 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is OWOUBZSERFUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c19-13-5-6-14-11(15(13)10-3-1-9(8-23)2-4-10)7-12(17(24)25)16(26-14)18(20,21)22/h1-7,16H,8,23H2,(H,24,25).
What are the key properties of 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 383.75 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 151401493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).