N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C12H11Cl2F3N2O — CID 56839976

IUPACN-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESNc1c(Cl)ccc(CNC(=O)C2(C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C12H11Cl2F3N2O/c13-7-2-1-6(8(14)9(7)18)5-19-10(20)11(3-4-11)12(15,16)17/h1-2H,3-5,18H2,(H,19,20)
InChIKeyPBEGSXAQDLOTJM-UHFFFAOYSA-N
MW327.13 g/mol
LogP3.53
Rot. Bonds3

About N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 56839976) has the molecular formula C12H11Cl2F3N2O and a molecular weight of 327.13 g/mol. Its IUPAC name is N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID56839976
Molecular FormulaC12H11Cl2F3N2O
Molecular Weight327.13 g/mol
Exact Mass326.02
IUPAC NameN-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESNc1c(Cl)ccc(CNC(=O)C2(C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C12H11Cl2F3N2O/c13-7-2-1-6(8(14)9(7)18)5-19-10(20)11(3-4-11)12(15,16)17/h1-2H,3-5,18H2,(H,19,20)
InChIKeyPBEGSXAQDLOTJM-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 56839976) is N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Nc1c(Cl)ccc(CNC(=O)C2(C(F)(F)F)CC2)c1Cl.
What is the InChIKey of N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is PBEGSXAQDLOTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N2O/c13-7-2-1-6(8(14)9(7)18)5-19-10(20)11(3-4-11)12(15,16)17/h1-2H,3-5,18H2,(H,19,20).
What are the key properties of N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 327.13 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 56839976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).