5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride

C17H10Cl2F4O2 — CID 170311599

IUPAC5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cc(Cl)c(C(F)(F)F)cc1C1CCOc2cc(F)ccc21
InChIInChI=1S/C17H10Cl2F4O2/c18-14-7-12(16(19)24)11(6-13(14)17(21,22)23)9-3-4-25-15-5-8(20)1-2-10(9)15/h1-2,5-7,9H,3-4H2
InChIKeyWGEDBYRGWLQOIG-UHFFFAOYSA-N
MW393.16 g/mol
LogP5.79
Rot. Bonds2

About 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride

5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride (PubChem CID 170311599) has the molecular formula C17H10Cl2F4O2 and a molecular weight of 393.16 g/mol. Its IUPAC name is 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride
PubChem CID170311599
Molecular FormulaC17H10Cl2F4O2
Molecular Weight393.16 g/mol
Exact Mass392.00
IUPAC Name5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cc(Cl)c(C(F)(F)F)cc1C1CCOc2cc(F)ccc21
InChIInChI=1S/C17H10Cl2F4O2/c18-14-7-12(16(19)24)11(6-13(14)17(21,22)23)9-3-4-25-15-5-8(20)1-2-10(9)15/h1-2,5-7,9H,3-4H2
InChIKeyWGEDBYRGWLQOIG-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.16
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)benzamide
CID 175481939
2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
CID 170311595
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
(4S)-7-fluoro-4-[methyl(sulfamoyl)amino]-3,4-dihydro-2H-chromene
CID 165409943
(4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 59505558
4-chloro-5-fluoro-2-(trifluoromethyl)benzoyl chloride
CID 171009076
methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate
CID 59505214
(3S)-6-chloro-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-amine
CID 131311230
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[(3S)-2-oxooxolan-3-yl]amino]acetamide
CID 26293555
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-difluorophenyl)methanone
CID 43340605
5-fluoro-2-sulfanylbenzoyl chloride
CID 141364500
(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
CID 159788676

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride (CID 170311599) is 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride is O=C(Cl)c1cc(Cl)c(C(F)(F)F)cc1C1CCOc2cc(F)ccc21.
What is the InChIKey of 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is WGEDBYRGWLQOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F4O2/c18-14-7-12(16(19)24)11(6-13(14)17(21,22)23)9-3-4-25-15-5-8(20)1-2-10(9)15/h1-2,5-7,9H,3-4H2.
What are the key properties of 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride?
5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 393.16 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 170311599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).