(3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone

C20H14ClF8NO2 — CID 16661200

IUPAC(3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone
SMILESO=C(c1c(F)ccc(Cl)c1F)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H14ClF8NO2/c21-12-5-6-13(22)15(16(12)23)17(31)30-8-2-1-3-10-9-11(4-7-14(10)30)18(32,19(24,25)26)20(27,28)29/h4-7,9,32H,1-3,8H2
InChIKeyKNBMXTLADYAWEK-UHFFFAOYSA-N
MW487.77 g/mol
LogP5.91
Rot. Bonds2

About (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone

(3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone (PubChem CID 16661200) has the molecular formula C20H14ClF8NO2 and a molecular weight of 487.77 g/mol. Its IUPAC name is (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone
PubChem CID16661200
Molecular FormulaC20H14ClF8NO2
Molecular Weight487.77 g/mol
Exact Mass487.06
IUPAC Name(3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone
SMILESO=C(c1c(F)ccc(Cl)c1F)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H14ClF8NO2/c21-12-5-6-13(22)15(16(12)23)17(31)30-8-2-1-3-10-9-11(4-7-14(10)30)18(32,19(24,25)26)20(27,28)29/h4-7,9,32H,1-3,8H2
InChIKeyKNBMXTLADYAWEK-UHFFFAOYSA-N
XLogP5.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone with MolForge

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Related Compounds

[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone
CID 58857201
(2S)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16659899
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone
CID 58857265
5-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-fluorobenzamide
CID 72721993
2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 58857169
[(1S)-2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 58857267
(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31839765
1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone
CID 58857211
(5-chlorothiophen-2-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840933
(6-amino-3,4-dihydro-2H-quinolin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 28707202
(6-amino-3,4-dihydro-2H-quinolin-1-yl)-(2-bromo-6-fluorophenyl)methanone
CID 114558361
2-phenyl-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344774

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone?
The IUPAC name of (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone (CID 16661200) is (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone?
The canonical SMILES for (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone is O=C(c1c(F)ccc(Cl)c1F)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone?
The InChIKey is KNBMXTLADYAWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF8NO2/c21-12-5-6-13(22)15(16(12)23)17(31)30-8-2-1-3-10-9-11(4-7-14(10)30)18(32,19(24,25)26)20(27,28)29/h4-7,9,32H,1-3,8H2.
What are the key properties of (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone?
(3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone has a molecular weight of 487.77 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone is sourced from PubChem (CID 16661200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).