4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide

C19H13BrF10N2O2 — CID 155045728

IUPAC4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide
SMILESCCNc1c(-c2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)ccc(C(N)=O)c1F
InChIInChI=1S/C19H13BrF10N2O2/c1-2-32-14-8(3-4-9(13(14)21)15(31)33)12-10(20)5-7(6-11(12)34-16(22)23)17(24,18(25,26)27)19(28,29)30/h3-6,16,32H,2H2,1H3,(H2,31,33)
InChIKeyOYLJNWUFYAVRJD-UHFFFAOYSA-N
MW571.21 g/mol
LogP6.68
Rot. Bonds7

About 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide

4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide (PubChem CID 155045728) has the molecular formula C19H13BrF10N2O2 and a molecular weight of 571.21 g/mol. Its IUPAC name is 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide
PubChem CID155045728
Molecular FormulaC19H13BrF10N2O2
Molecular Weight571.21 g/mol
Exact Mass570.00
IUPAC Name4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide
SMILESCCNc1c(-c2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)ccc(C(N)=O)c1F
InChIInChI=1S/C19H13BrF10N2O2/c1-2-32-14-8(3-4-9(13(14)21)15(31)33)12-10(20)5-7(6-11(12)34-16(22)23)17(24,18(25,26)27)19(28,29)30/h3-6,16,32H,2H2,1H3,(H2,31,33)
InChIKeyOYLJNWUFYAVRJD-UHFFFAOYSA-N
XLogP6.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.21
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 155095632
3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide;N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(cyclopropylmethylamino)-2-fluorobenzamide;2-cyclopropylacetaldehyde
CID 159129172
ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate
CID 175592378
3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide
CID 145151900
N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide
CID 159880474
N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 149093523
4,5-dibromo-2-(difluoromethoxy)benzamide
CID 118851773
2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
CID 87089029
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide
CID 146259292
2-[3-[[2-bromo-6-(difluoromethoxy)-4-(2-fluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]acetic acid
CID 175592379
N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[ethyl-(2-methoxybenzoyl)amino]-2-fluorobenzamide
CID 154622963
N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide
CID 140761663

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide?
The IUPAC name of 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide (CID 155045728) is 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide.
What is the SMILES notation for 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide?
The canonical SMILES for 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide is CCNc1c(-c2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)ccc(C(N)=O)c1F.
What is the InChIKey of 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide?
The InChIKey is OYLJNWUFYAVRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF10N2O2/c1-2-32-14-8(3-4-9(13(14)21)15(31)33)12-10(20)5-7(6-11(12)34-16(22)23)17(24,18(25,26)27)19(28,29)30/h3-6,16,32H,2H2,1H3,(H2,31,33).
What are the key properties of 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide?
4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide has a molecular weight of 571.21 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide is sourced from PubChem (CID 155045728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).