(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide

C17H21ClF3N3 — CID 155687470

IUPAC(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide
SMILESC=NC(=N\Cc1cccc(C(F)F)c1F)/C(CC)=C(/CC)NCCl
InChIInChI=1S/C17H21ClF3N3/c1-4-12(14(5-2)24-10-18)17(22-3)23-9-11-7-6-8-13(15(11)19)16(20)21/h6-8,16,24H,3-5,9-10H2,1-2H3/b14-12-,23-17-
InChIKeyLNHZFAJSAWWMPR-IPDXJXAFSA-N
MW359.82 g/mol
LogP5.22
Rot. Bonds8

About (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide

(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide (PubChem CID 155687470) has the molecular formula C17H21ClF3N3 and a molecular weight of 359.82 g/mol. Its IUPAC name is (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide
PubChem CID155687470
Molecular FormulaC17H21ClF3N3
Molecular Weight359.82 g/mol
Exact Mass359.14
IUPAC Name(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide
SMILESC=NC(=N\Cc1cccc(C(F)F)c1F)/C(CC)=C(/CC)NCCl
InChIInChI=1S/C17H21ClF3N3/c1-4-12(14(5-2)24-10-18)17(22-3)23-9-11-7-6-8-13(15(11)19)16(20)21/h6-8,16,24H,3-5,9-10H2,1-2H3/b14-12-,23-17-
InChIKeyLNHZFAJSAWWMPR-IPDXJXAFSA-N
XLogP5.22
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.82
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide?
The IUPAC name of (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide (CID 155687470) is (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide.
What is the SMILES notation for (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide?
The canonical SMILES for (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide is C=NC(=N\Cc1cccc(C(F)F)c1F)/C(CC)=C(/CC)NCCl.
What is the InChIKey of (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide?
The InChIKey is LNHZFAJSAWWMPR-IPDXJXAFSA-N. The full InChI is InChI=1S/C17H21ClF3N3/c1-4-12(14(5-2)24-10-18)17(22-3)23-9-11-7-6-8-13(15(11)19)16(20)21/h6-8,16,24H,3-5,9-10H2,1-2H3/b14-12-,23-17-.
What are the key properties of (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide?
(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide has a molecular weight of 359.82 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide is sourced from PubChem (CID 155687470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).