N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H14F3NO3 — CID 90550610

IUPACN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)C1COc2ccccc2O1
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)14-7-3-5-13(11-14)6-4-10-23-18(24)17-12-25-15-8-1-2-9-16(15)26-17/h1-3,5,7-9,11,17H,10,12H2,(H,23,24)
InChIKeyAOPYGYVWNLBFLG-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.01
Rot. Bonds2

About N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 90550610) has the molecular formula C19H14F3NO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID90550610
Molecular FormulaC19H14F3NO3
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC NameN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)C1COc2ccccc2O1
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)14-7-3-5-13(11-14)6-4-10-23-18(24)17-12-25-15-8-1-2-9-16(15)26-17/h1-3,5,7-9,11,17H,10,12H2,(H,23,24)
InChIKeyAOPYGYVWNLBFLG-UHFFFAOYSA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105696
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47932758
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2344887
N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 69199366
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 97223598
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 90550610) is N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1COc2ccccc2O1.
What is the InChIKey of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AOPYGYVWNLBFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3/c20-19(21,22)14-7-3-5-13(11-14)6-4-10-23-18(24)17-12-25-15-8-1-2-9-16(15)26-17/h1-3,5,7-9,11,17H,10,12H2,(H,23,24).
What are the key properties of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 361.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 90550610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).