N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide

C12H12F3NO3 — CID 81340415

IUPACN-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESO=C(NOCC(F)(F)F)C1CCOc2ccccc21
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)7-19-16-11(17)9-5-6-18-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,16,17)
InChIKeyGRCMQYPWUOZGRA-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.16
Rot. Bonds3

About N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide

N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 81340415) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID81340415
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC NameN-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESO=C(NOCC(F)(F)F)C1CCOc2ccccc21
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)7-19-16-11(17)9-5-6-18-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,16,17)
InChIKeyGRCMQYPWUOZGRA-UHFFFAOYSA-N
XLogP2.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63710623
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64992086
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648124
N-(2-aminoethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 107493571
N-[(4-aminophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 63710270
(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
CID 107833282
N-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648358
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
N-(3,4-dihydro-2H-chromen-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43077858
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 125132862
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide (CID 81340415) is N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide is O=C(NOCC(F)(F)F)C1CCOc2ccccc21.
What is the InChIKey of N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is GRCMQYPWUOZGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)7-19-16-11(17)9-5-6-18-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,16,17).
What are the key properties of N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide?
N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 275.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 81340415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).