2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide

C18H14ClF3N2O2 — CID 68704554

IUPAC2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCN2)c1ccc(C=CC(F)(F)F)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2/c19-14-9-11(5-6-18(20,21)22)1-3-13(14)17(25)24-12-2-4-15-16(10-12)26-8-7-23-15/h1-6,9-10,23H,7-8H2,(H,24,25)
InChIKeyMSIZRKWSPOEVEK-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.97
Rot. Bonds3

About 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide

2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide (PubChem CID 68704554) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
PubChem CID68704554
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCN2)c1ccc(C=CC(F)(F)F)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2/c19-14-9-11(5-6-18(20,21)22)1-3-13(14)17(25)24-12-2-4-15-16(10-12)26-8-7-23-15/h1-6,9-10,23H,7-8H2,(H,24,25)
InChIKeyMSIZRKWSPOEVEK-UHFFFAOYSA-N
XLogP4.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 76615025
N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 11855182
N-[(3S)-3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 59138753
2,4-dichloro-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide
CID 63283086
2,4-dichloro-N-(2,3-dihydro-1H-indol-5-yl)benzamide
CID 63252988
N-(2-chloro-4-pyridinyl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 59811399
N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 104778252
N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
CID 9191596
4-chloro-N-(2,3-dihydro-1H-indol-5-yl)-2,5-difluorobenzamide
CID 82771926
N-(1-acetyl-2,3-dihydroindol-6-yl)-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68701762
3-chloro-N-(1,2,3,4-tetrahydroquinolin-7-yl)pyridine-4-carboxamide
CID 66482233
2-amino-3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 115539984

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide (CID 68704554) is 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide is O=C(Nc1ccc2c(c1)OCCN2)c1ccc(C=CC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide?
The InChIKey is MSIZRKWSPOEVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c19-14-9-11(5-6-18(20,21)22)1-3-13(14)17(25)24-12-2-4-15-16(10-12)26-8-7-23-15/h1-6,9-10,23H,7-8H2,(H,24,25).
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide?
2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide has a molecular weight of 382.77 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide is sourced from PubChem (CID 68704554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).