N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide

C20H16F10N2O4 — CID 159203655

IUPACN-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide
SMILESCc1ccc(NC(=O)C(F)(F)F)c(OC(F)F)c1.Cc1ccc(NC(=O)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/2C10H8F5NO2/c1-5-2-3-6(4-7(5)18-9(11)12)16-8(17)10(13,14)15;1-5-2-3-6(7(4-5)18-9(11)12)16-8(17)10(13,14)15/h2*2-4,9H,1H3,(H,16,17)
InChIKeyKPPJHRZIBDYWCR-UHFFFAOYSA-N
MW538.34 g/mol
LogP6.19
Rot. Bonds6

About N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide

N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide (PubChem CID 159203655) has the molecular formula C20H16F10N2O4 and a molecular weight of 538.34 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide
PubChem CID159203655
Molecular FormulaC20H16F10N2O4
Molecular Weight538.34 g/mol
Exact Mass538.10
IUPAC NameN-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide
SMILESCc1ccc(NC(=O)C(F)(F)F)c(OC(F)F)c1.Cc1ccc(NC(=O)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/2C10H8F5NO2/c1-5-2-3-6(4-7(5)18-9(11)12)16-8(17)10(13,14)15;1-5-2-3-6(7(4-5)18-9(11)12)16-8(17)10(13,14)15/h2*2-4,9H,1H3,(H,16,17)
InChIKeyKPPJHRZIBDYWCR-UHFFFAOYSA-N
XLogP6.19
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.34
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
N-[3-(difluoromethoxy)-4-methylphenyl]cyclopropanecarboxamide
CID 56790840
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 24660317
4-amino-N-[3-(difluoromethoxy)-4-methylphenyl]butanamide
CID 119325432
4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268276
4-chloro-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481621
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(3-nitrophenyl)urea
CID 971966
2-(2,5-dimethylphenoxy)-N-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenyl]propanamide
CID 4945097
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide
CID 100688491
1-(4-bromo-2-chlorophenyl)-3-[2-(difluoromethoxy)-4-methylphenyl]urea
CID 1296841
3-[3-(difluoromethoxy)-4-methylphenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
CID 75521625
N-(4-acetamidophenyl)-2-(2,5-dimethylphenoxy)propanamide
CID 4944630

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide (CID 159203655) is N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide is Cc1ccc(NC(=O)C(F)(F)F)c(OC(F)F)c1.Cc1ccc(NC(=O)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is KPPJHRZIBDYWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8F5NO2/c1-5-2-3-6(4-7(5)18-9(11)12)16-8(17)10(13,14)15;1-5-2-3-6(7(4-5)18-9(11)12)16-8(17)10(13,14)15/h2*2-4,9H,1H3,(H,16,17).
What are the key properties of N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide?
N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 538.34 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159203655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).