N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride

C12H13ClF3N3O — CID 170260176

IUPACN'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride
SMILESCOc1cc(C(F)(F)F)ccc1/C(N)=C(C)/N=C(/N)Cl
InChIInChI=1S/C12H13ClF3N3O/c1-6(19-11(13)18)10(17)8-4-3-7(12(14,15)16)5-9(8)20-2/h3-5H,17H2,1-2H3,(H2,18,19)/b10-6-
InChIKeyCMMDURNNNCTPNS-POHAHGRESA-N
MW307.70 g/mol
LogP2.91
Rot. Bonds3

About N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride

N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride (PubChem CID 170260176) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride
PubChem CID170260176
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC NameN'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride
SMILESCOc1cc(C(F)(F)F)ccc1/C(N)=C(C)/N=C(/N)Cl
InChIInChI=1S/C12H13ClF3N3O/c1-6(19-11(13)18)10(17)8-4-3-7(12(14,15)16)5-9(8)20-2/h3-5H,17H2,1-2H3,(H2,18,19)/b10-6-
InChIKeyCMMDURNNNCTPNS-POHAHGRESA-N
XLogP2.91
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.91
H-Bond Donors ≤ 52
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride?
The IUPAC name of N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride (CID 170260176) is N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride.
What is the SMILES notation for N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride?
The canonical SMILES for N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride is COc1cc(C(F)(F)F)ccc1/C(N)=C(C)/N=C(/N)Cl.
What is the InChIKey of N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride?
The InChIKey is CMMDURNNNCTPNS-POHAHGRESA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c1-6(19-11(13)18)10(17)8-4-3-7(12(14,15)16)5-9(8)20-2/h3-5H,17H2,1-2H3,(H2,18,19)/b10-6-.
What are the key properties of N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride?
N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride has a molecular weight of 307.70 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride is sourced from PubChem (CID 170260176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).