[[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea

C10H6ClF6N3O — CID 168532972

IUPAC[[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1c(Cl)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF6N3O/c11-7-2-4(9(12,13)14)1-6(10(15,16)17)5(7)3-19-20-8(18)21/h1-3H,(H3,18,20,21)
InChIKeyIYVVUOMSOBNWOH-UHFFFAOYSA-N
MW333.62 g/mol
LogP3.38
Rot. Bonds2

About [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea

[[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 168532972) has the molecular formula C10H6ClF6N3O and a molecular weight of 333.62 g/mol. Its IUPAC name is [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID168532972
Molecular FormulaC10H6ClF6N3O
Molecular Weight333.62 g/mol
Exact Mass333.01
IUPAC Name[[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1c(Cl)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF6N3O/c11-7-2-4(9(12,13)14)1-6(10(15,16)17)5(7)3-19-20-8(18)21/h1-3H,(H3,18,20,21)
InChIKeyIYVVUOMSOBNWOH-UHFFFAOYSA-N
XLogP3.38
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
[(Z)-(4-chloro-2,6-diiodophenyl)methylideneamino]urea
CID 154707892
[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533259
[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533940
[[2-[3-(trifluoromethyl)phenyl]phenyl]methylideneamino]urea
CID 168532329
[(10-chloroanthracen-9-yl)methylideneamino]urea
CID 3282620
[[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea
CID 168533644
[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea
CID 135824495
[(2,3,6-trifluorophenyl)methylideneamino]urea
CID 168531688
N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 7738333
methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 86732489
[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea
CID 6710855

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea (CID 168532972) is [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea is NC(=O)NN=Cc1c(Cl)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is IYVVUOMSOBNWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF6N3O/c11-7-2-4(9(12,13)14)1-6(10(15,16)17)5(7)3-19-20-8(18)21/h1-3H,(H3,18,20,21).
What are the key properties of [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea?
[[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 333.62 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168532972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).