1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea

C11H8ClF3N4O2 — CID 4689522

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
SMILESN#CCC(=O)NNC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H8ClF3N4O2/c12-7-2-1-6(11(13,14)15)5-8(7)17-10(21)19-18-9(20)3-4-16/h1-2,5H,3H2,(H,18,20)(H2,17,19,21)
InChIKeyLWQYEBIZKUEHQG-UHFFFAOYSA-N
MW320.66 g/mol
LogP2.43
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea (PubChem CID 4689522) has the molecular formula C11H8ClF3N4O2 and a molecular weight of 320.66 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
PubChem CID4689522
Molecular FormulaC11H8ClF3N4O2
Molecular Weight320.66 g/mol
Exact Mass320.03
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
SMILESN#CCC(=O)NNC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H8ClF3N4O2/c12-7-2-1-6(11(13,14)15)5-8(7)17-10(21)19-18-9(20)3-4-16/h1-2,5H,3H2,(H,18,20)(H2,17,19,21)
InChIKeyLWQYEBIZKUEHQG-UHFFFAOYSA-N
XLogP2.43
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea
CID 3539106
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-cyanophenyl)propanediamide
CID 108956408
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide
CID 21423298
1-[(2-cyanoacetyl)amino]-3-(2,5-dichlorophenyl)thiourea
CID 146579570
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
2-cyano-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide
CID 168524104
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
CID 80599070
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea (CID 4689522) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea is N#CCC(=O)NNC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea?
The InChIKey is LWQYEBIZKUEHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O2/c12-7-2-1-6(11(13,14)15)5-8(7)17-10(21)19-18-9(20)3-4-16/h1-2,5H,3H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea has a molecular weight of 320.66 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea is sourced from PubChem (CID 4689522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).