N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C12H11ClF4N2O — CID 67975171

IUPACN-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESNc1cc(CNC(=O)C2(C(F)(F)F)CC2)cc(F)c1Cl
InChIInChI=1S/C12H11ClF4N2O/c13-9-7(14)3-6(4-8(9)18)5-19-10(20)11(1-2-11)12(15,16)17/h3-4H,1-2,5,18H2,(H,19,20)
InChIKeyDTHQGGDYQLDAIA-UHFFFAOYSA-N
MW310.68 g/mol
LogP3.02
Rot. Bonds3

About N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 67975171) has the molecular formula C12H11ClF4N2O and a molecular weight of 310.68 g/mol. Its IUPAC name is N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID67975171
Molecular FormulaC12H11ClF4N2O
Molecular Weight310.68 g/mol
Exact Mass310.05
IUPAC NameN-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESNc1cc(CNC(=O)C2(C(F)(F)F)CC2)cc(F)c1Cl
InChIInChI=1S/C12H11ClF4N2O/c13-9-7(14)3-6(4-8(9)18)5-19-10(20)11(1-2-11)12(15,16)17/h3-4H,1-2,5,18H2,(H,19,20)
InChIKeyDTHQGGDYQLDAIA-UHFFFAOYSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 53.02
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-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 67975171) is N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Nc1cc(CNC(=O)C2(C(F)(F)F)CC2)cc(F)c1Cl.
What is the InChIKey of N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is DTHQGGDYQLDAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF4N2O/c13-9-7(14)3-6(4-8(9)18)5-19-10(20)11(1-2-11)12(15,16)17/h3-4H,1-2,5,18H2,(H,19,20).
What are the key properties of N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 310.68 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-chloro-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 67975171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).