3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide

C18H12BrF9N2O2 — CID 145151900

IUPAC3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(N)c1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C18H12BrF9N2O2/c1-30(14(31)8-3-2-4-10(29)5-8)13-11(19)6-9(7-12(13)32-15(20)21)16(22,17(23,24)25)18(26,27)28/h2-7,15H,29H2,1H3
InChIKeyQLEZTDGEFLOULK-UHFFFAOYSA-N
MW539.19 g/mol
LogP6.20
Rot. Bonds5

About 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide

3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide (PubChem CID 145151900) has the molecular formula C18H12BrF9N2O2 and a molecular weight of 539.19 g/mol. Its IUPAC name is 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide
PubChem CID145151900
Molecular FormulaC18H12BrF9N2O2
Molecular Weight539.19 g/mol
Exact Mass537.99
IUPAC Name3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(N)c1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C18H12BrF9N2O2/c1-30(14(31)8-3-2-4-10(29)5-8)13-11(19)6-9(7-12(13)32-15(20)21)16(22,17(23,24)25)18(26,27)28/h2-7,15H,29H2,1H3
InChIKeyQLEZTDGEFLOULK-UHFFFAOYSA-N
XLogP6.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.19
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
3-amino-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxybenzamide;3-amino-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-N-methylbenzamide
CID 157470708
ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate
CID 88944621
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-methylcarbamoyl]phenyl]-2-chloropyridine-3-carboxamide
CID 87289015
4-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(ethylamino)-2-fluorobenzamide
CID 155045728
N-(3-aminophenyl)-3-bromo-N-methylbenzamide
CID 61296754
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
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide
CID 147853172
3-amino-N,N-bis[3-(dimethylamino)propyl]benzamide
CID 11404016
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline
CID 129018154
2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)aniline;4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)aniline
CID 158642644

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide?
The IUPAC name of 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide (CID 145151900) is 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide?
The canonical SMILES for 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide is CN(C(=O)c1cccc(N)c1)c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide?
The InChIKey is QLEZTDGEFLOULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF9N2O2/c1-30(14(31)8-3-2-4-10(29)5-8)13-11(19)6-9(7-12(13)32-15(20)21)16(22,17(23,24)25)18(26,27)28/h2-7,15H,29H2,1H3.
What are the key properties of 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide?
3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide has a molecular weight of 539.19 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 145151900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).