N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C12H11BrF3N3O2 — CID 80597937

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H11BrF3N3O2/c13-7-3-6(12(14,15)16)4-8(5-7)18-10(20)11(1-2-11)9(17)19-21/h3-5,21H,1-2H2,(H2,17,19)(H,18,20)
InChIKeyQWBVPVQUMMFQBZ-UHFFFAOYSA-N
MW366.14 g/mol
LogP2.93
Rot. Bonds3

About N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 80597937) has the molecular formula C12H11BrF3N3O2 and a molecular weight of 366.14 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID80597937
Molecular FormulaC12H11BrF3N3O2
Molecular Weight366.14 g/mol
Exact Mass365.00
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H11BrF3N3O2/c13-7-3-6(12(14,15)16)4-8(5-7)18-10(20)11(1-2-11)9(17)19-21/h3-5,21H,1-2H2,(H2,17,19)(H,18,20)
InChIKeyQWBVPVQUMMFQBZ-UHFFFAOYSA-N
XLogP2.93
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-N-[3-bromo-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 115453437
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 80590517
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 65491424
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 82860120
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 103430139
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 65490995
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898660

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 80597937) is N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is QWBVPVQUMMFQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O2/c13-7-3-6(12(14,15)16)4-8(5-7)18-10(20)11(1-2-11)9(17)19-21/h3-5,21H,1-2H2,(H2,17,19)(H,18,20).
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 366.14 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80597937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).