3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid

C15H14F3NO4 — CID 54085997

IUPAC3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CC(N(C(=O)C(F)(F)F)C1CC1)CO2
InChIInChI=1S/C15H14F3NO4/c16-15(17,18)14(22)19(8-4-5-8)9-6-11-10(13(20)21)2-1-3-12(11)23-7-9/h1-3,8-9H,4-7H2,(H,20,21)
InChIKeyMQMSUWYXSQASPO-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.24
Rot. Bonds3

About 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid

3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid (PubChem CID 54085997) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid
PubChem CID54085997
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CC(N(C(=O)C(F)(F)F)C1CC1)CO2
InChIInChI=1S/C15H14F3NO4/c16-15(17,18)14(22)19(8-4-5-8)9-6-11-10(13(20)21)2-1-3-12(11)23-7-9/h1-3,8-9H,4-7H2,(H,20,21)
InChIKeyMQMSUWYXSQASPO-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid?
The IUPAC name of 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid (CID 54085997) is 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid.
What is the SMILES notation for 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid?
The canonical SMILES for 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid is O=C(O)c1cccc2c1CC(N(C(=O)C(F)(F)F)C1CC1)CO2.
What is the InChIKey of 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid?
The InChIKey is MQMSUWYXSQASPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4/c16-15(17,18)14(22)19(8-4-5-8)9-6-11-10(13(20)21)2-1-3-12(11)23-7-9/h1-3,8-9H,4-7H2,(H,20,21).
What are the key properties of 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid?
3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid has a molecular weight of 329.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid is sourced from PubChem (CID 54085997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).