N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide

C16H13BrF2N2O2 — CID 108956666

IUPACN'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide
SMILESCc1cc(Br)ccc1NC(=O)CC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H13BrF2N2O2/c1-9-6-10(17)2-5-14(9)21-16(23)8-15(22)20-11-3-4-12(18)13(19)7-11/h2-7H,8H2,1H3,(H,20,22)(H,21,23)
InChIKeyCECAHTLTONUNEH-UHFFFAOYSA-N
MW383.19 g/mol
LogP4.00
Rot. Bonds4

About N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide

N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide (PubChem CID 108956666) has the molecular formula C16H13BrF2N2O2 and a molecular weight of 383.19 g/mol. Its IUPAC name is N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide
PubChem CID108956666
Molecular FormulaC16H13BrF2N2O2
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC NameN'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide
SMILESCc1cc(Br)ccc1NC(=O)CC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H13BrF2N2O2/c1-9-6-10(17)2-5-14(9)21-16(23)8-15(22)20-11-3-4-12(18)13(19)7-11/h2-7H,8H2,1H3,(H,20,22)(H,21,23)
InChIKeyCECAHTLTONUNEH-UHFFFAOYSA-N
XLogP4.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-(3,4-difluoroanilino)propanamide
CID 109042222
N-(4-bromo-2-methylphenyl)-N'-(2,4-difluorophenyl)propanediamide
CID 108956659
2-(5-acetamido-2-fluoroanilino)-N-(4-bromo-2-methylphenyl)acetamide
CID 37278653
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
CID 108955636
N-(4-bromo-2-methylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 9055699
2-(3-acetamido-4-fluoroanilino)-N-(4-bromo-2-methylphenyl)acetamide
CID 31768609
N-(4-chloro-2-methylphenyl)-2-(3,4-difluoroanilino)acetamide
CID 109008626
N'-(2-bromophenyl)-N-(3,4-difluorophenyl)propanediamide
CID 108956631
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(4-bromo-2-methylphenyl)-3,3,3-trifluoropropanamide
CID 24701652
N'-(2-chloro-4,6-dimethylphenyl)-N-(3,4-difluorophenyl)propanediamide
CID 108955386

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide?
The IUPAC name of N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide (CID 108956666) is N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide.
What is the SMILES notation for N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide?
The canonical SMILES for N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide is Cc1cc(Br)ccc1NC(=O)CC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide?
The InChIKey is CECAHTLTONUNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2O2/c1-9-6-10(17)2-5-14(9)21-16(23)8-15(22)20-11-3-4-12(18)13(19)7-11/h2-7H,8H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide?
N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide has a molecular weight of 383.19 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-2-methylphenyl)-N-(3,4-difluorophenyl)propanediamide is sourced from PubChem (CID 108956666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).