1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea

C16H11F6IN2O — CID 3739428

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
SMILESO=C(NCc1cccc(I)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11F6IN2O/c17-15(18,19)10-5-11(16(20,21)22)7-13(6-10)25-14(26)24-8-9-2-1-3-12(23)4-9/h1-7H,8H2,(H2,24,25,26)
InChIKeyMPUIFQODFZYYIB-UHFFFAOYSA-N
MW488.17 g/mol
LogP5.65
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea (PubChem CID 3739428) has the molecular formula C16H11F6IN2O and a molecular weight of 488.17 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
PubChem CID3739428
Molecular FormulaC16H11F6IN2O
Molecular Weight488.17 g/mol
Exact Mass487.98
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
SMILESO=C(NCc1cccc(I)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11F6IN2O/c17-15(18,19)10-5-11(16(20,21)22)7-13(6-10)25-14(26)24-8-9-2-1-3-12(23)4-9/h1-7H,8H2,(H2,24,25,26)
InChIKeyMPUIFQODFZYYIB-UHFFFAOYSA-N
XLogP5.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.17
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
CID 139165689
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3677795
1-(2,3-dichlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4678007
1-[(4-chlorophenyl)methyl]-3-(3-iodophenyl)urea
CID 5171614
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[(3-iodophenyl)methyl]-3-(2-propan-2-ylphenyl)urea
CID 3868878
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 167753162
1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166650200

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea (CID 3739428) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea is O=C(NCc1cccc(I)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea?
The InChIKey is MPUIFQODFZYYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6IN2O/c17-15(18,19)10-5-11(16(20,21)22)7-13(6-10)25-14(26)24-8-9-2-1-3-12(23)4-9/h1-7H,8H2,(H2,24,25,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea has a molecular weight of 488.17 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea is sourced from PubChem (CID 3739428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).