N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride

C13H13ClF3N3O2 — CID 135516809

IUPACN-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride
SMILESO=C(Cl)N/C(=N\c1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C13H13ClF3N3O2/c14-11(21)19-12(20-4-6-22-7-5-20)18-10-3-1-2-9(8-10)13(15,16)17/h1-3,8H,4-7H2,(H,18,19,21)
InChIKeyQDRVDAXUTITDNL-UHFFFAOYSA-N
MW335.71 g/mol
LogP2.97
Rot. Bonds1

About N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride

N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride (PubChem CID 135516809) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride
PubChem CID135516809
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC NameN-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride
SMILESO=C(Cl)N/C(=N\c1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C13H13ClF3N3O2/c14-11(21)19-12(20-4-6-22-7-5-20)18-10-3-1-2-9(8-10)13(15,16)17/h1-3,8H,4-7H2,(H,18,19,21)
InChIKeyQDRVDAXUTITDNL-UHFFFAOYSA-N
XLogP2.97
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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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Related Compounds

morpholin-4-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109184685
1-[4-(1-morpholin-4-ylethenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158434163
ethyl 2-morpholin-4-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2308619
N-[2-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 31813108
N'-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]morpholine-4-carboximidamide;hydroiodide
CID 120671720
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 42889908
N,N'-diphenylmorpholine-4-carboximidamide;hydroiodide
CID 17383253
2-(morpholine-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22268773
N-[4-(morpholine-4-carbonyl)phenyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833392
1-(oxane-4-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007795
N-phenylmorpholine-4-carboximidoyl chloride
CID 9361718
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010

Frequently Asked Questions

What is the IUPAC name of N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride?
The IUPAC name of N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride (CID 135516809) is N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride.
What is the SMILES notation for N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride?
The canonical SMILES for N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride is O=C(Cl)N/C(=N\c1cccc(C(F)(F)F)c1)N1CCOCC1.
What is the InChIKey of N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride?
The InChIKey is QDRVDAXUTITDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2/c14-11(21)19-12(20-4-6-22-7-5-20)18-10-3-1-2-9(8-10)13(15,16)17/h1-3,8H,4-7H2,(H,18,19,21).
What are the key properties of N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride?
N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride has a molecular weight of 335.71 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]carbamoyl chloride is sourced from PubChem (CID 135516809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).