1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea

C17H12F4I2N4O — CID 148980870

IUPAC1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESO=C(N/N=C\c1cccc(C(F)(F)F)c1)N/N=C\c1cccc(C(F)(I)I)c1
InChIInChI=1S/C17H12F4I2N4O/c18-16(19,20)13-5-1-3-11(7-13)9-24-26-15(28)27-25-10-12-4-2-6-14(8-12)17(21,22)23/h1-10H,(H2,26,27,28)/b24-9-,25-10-
InChIKeyPVSBPFHGWWHMAC-QNSJPTDDSA-N
MW618.11 g/mol
LogP5.32
Rot. Bonds5

About 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea

1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 148980870) has the molecular formula C17H12F4I2N4O and a molecular weight of 618.11 g/mol. Its IUPAC name is 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID148980870
Molecular FormulaC17H12F4I2N4O
Molecular Weight618.11 g/mol
Exact Mass617.90
IUPAC Name1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESO=C(N/N=C\c1cccc(C(F)(F)F)c1)N/N=C\c1cccc(C(F)(I)I)c1
InChIInChI=1S/C17H12F4I2N4O/c18-16(19,20)13-5-1-3-11(7-13)9-24-26-15(28)27-25-10-12-4-2-6-14(8-12)17(21,22)23/h1-10H,(H2,26,27,28)/b24-9-,25-10-
InChIKeyPVSBPFHGWWHMAC-QNSJPTDDSA-N
XLogP5.32
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.11
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 5130912
2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 23723072
2-(2,6-dimethylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924390
4-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 110841790
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 6269141
N-[(E)-(4-iodophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211160
2-(3-methylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924430
2-(3-methylphenoxy)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6231780
2-(4-ethylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924443

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea (CID 148980870) is 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea is O=C(N/N=C\c1cccc(C(F)(F)F)c1)N/N=C\c1cccc(C(F)(I)I)c1.
What is the InChIKey of 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is PVSBPFHGWWHMAC-QNSJPTDDSA-N. The full InChI is InChI=1S/C17H12F4I2N4O/c18-16(19,20)13-5-1-3-11(7-13)9-24-26-15(28)27-25-10-12-4-2-6-14(8-12)17(21,22)23/h1-10H,(H2,26,27,28)/b24-9-,25-10-.
What are the key properties of 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea?
1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 618.11 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 148980870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).