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

C19H16ClF3N2O3 — CID 76615025

IUPAC2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCC(CO)N2)c1ccc(C=CC(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3N2O3/c20-15-7-11(5-6-19(21,22)23)1-3-14(15)18(27)25-12-2-4-16-17(8-12)28-10-13(9-26)24-16/h1-8,13,24,26H,9-10H2,(H,25,27)
InChIKeyDZHGHWCOGALBAW-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.33
Rot. Bonds4

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

2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide (PubChem CID 76615025) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide
PubChem CID76615025
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCC(CO)N2)c1ccc(C=CC(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3N2O3/c20-15-7-11(5-6-19(21,22)23)1-3-14(15)18(27)25-12-2-4-16-17(8-12)28-10-13(9-26)24-16/h1-8,13,24,26H,9-10H2,(H,25,27)
InChIKeyDZHGHWCOGALBAW-UHFFFAOYSA-N
XLogP4.33
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68704554
2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]benzamide
CID 11855647
N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 24803231
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one
CID 176611690
N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
CID 9191596
2,4-dichloro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 9203694
N-[4-amino-3-(trifluoromethyl)phenyl]-2-chloro-4-fluorobenzamide
CID 16776516
2,4-dichloro-N-(2,3-dihydro-1H-indol-5-yl)benzamide
CID 63252988
2-methyl-N-(1,5-naphthyridin-3-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68703609
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007173

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(hydroxymethyl)-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-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide (CID 76615025) is 2-chloro-N-[3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide is O=C(Nc1ccc2c(c1)OCC(CO)N2)c1ccc(C=CC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide?
The InChIKey is DZHGHWCOGALBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c20-15-7-11(5-6-19(21,22)23)1-3-14(15)18(27)25-12-2-4-16-17(8-12)28-10-13(9-26)24-16/h1-8,13,24,26H,9-10H2,(H,25,27).
What are the key properties of 2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide?
2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide has a molecular weight of 412.80 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(3,3,3-trifluoroprop-1-enyl)benzamide is sourced from PubChem (CID 76615025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).