1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea

C9H8F3IN2O — CID 47252527

IUPAC1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc(I)cc1
InChIInChI=1S/C9H8F3IN2O/c10-9(11,12)5-14-8(16)15-7-3-1-6(13)2-4-7/h1-4H,5H2,(H2,14,15,16)
InChIKeyPNNDBOVIHWZLNA-UHFFFAOYSA-N
MW344.07 g/mol
LogP2.97
Rot. Bonds2

About 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea

1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47252527) has the molecular formula C9H8F3IN2O and a molecular weight of 344.07 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID47252527
Molecular FormulaC9H8F3IN2O
Molecular Weight344.07 g/mol
Exact Mass343.96
IUPAC Name1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc(I)cc1
InChIInChI=1S/C9H8F3IN2O/c10-9(11,12)5-14-8(16)15-7-3-1-6(13)2-4-7/h1-4H,5H2,(H2,14,15,16)
InChIKeyPNNDBOVIHWZLNA-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 52.97
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-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 94863126
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
1-[4-(1-hydroxyethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 61347612
1-(2-chloro-4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113224209
2-[(4-iodophenyl)carbamoylamino]acetic acid
CID 43445581
1-(4-chloro-3-hydroxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463001
1-(4-hydroxy-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 86795263
1-(6-bromonaphthalen-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115701817
ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate
CID 75372926
1-(cyclopropylmethyl)-3-(4-iodophenyl)urea
CID 47032047
1-(4-iodophenyl)-3-(3-oxobutyl)urea
CID 108895214
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea (CID 47252527) is 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PNNDBOVIHWZLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IN2O/c10-9(11,12)5-14-8(16)15-7-3-1-6(13)2-4-7/h1-4H,5H2,(H2,14,15,16).
What are the key properties of 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 344.07 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47252527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).