2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide

C17H13ClF3NO3 — CID 51925040

IUPAC2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide
SMILESO=C(N[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C17H13ClF3NO3/c18-12-4-2-1-3-11(12)16(23)22-15(17(19,20)21)10-5-6-13-14(9-10)25-8-7-24-13/h1-6,9,15H,7-8H2,(H,22,23)/t15-/m0/s1
InChIKeyXBJNKFDSLGHEJX-HNNXBMFYSA-N
MW371.74 g/mol
LogP4.14
Rot. Bonds3

About 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide

2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide (PubChem CID 51925040) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide
PubChem CID51925040
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide
SMILESO=C(N[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C17H13ClF3NO3/c18-12-4-2-1-3-11(12)16(23)22-15(17(19,20)21)10-5-6-13-14(9-10)25-8-7-24-13/h1-6,9,15H,7-8H2,(H,22,23)/t15-/m0/s1
InChIKeyXBJNKFDSLGHEJX-HNNXBMFYSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]-2-phenylbutanamide
CID 8891323
2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide
CID 9258056
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 18114854
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18143474
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
2-chloro-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138191
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55501426
N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide
CID 99693766
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 4805905
N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide
CID 1310709
2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
CID 124892016

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide (CID 51925040) is 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide is O=C(N[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide?
The InChIKey is XBJNKFDSLGHEJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c18-12-4-2-1-3-11(12)16(23)22-15(17(19,20)21)10-5-6-13-14(9-10)25-8-7-24-13/h1-6,9,15H,7-8H2,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide?
2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide has a molecular weight of 371.74 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide is sourced from PubChem (CID 51925040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).