1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea

C14H12F3N3O — CID 108892628

IUPAC1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
SMILESCc1ccc(N)c(NC(=O)Nc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C14H12F3N3O/c1-7-2-4-9(18)11(6-7)20-14(21)19-10-5-3-8(15)12(16)13(10)17/h2-6H,18H2,1H3,(H2,19,20,21)
InChIKeyOTVLPPUQUBINHT-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.64
Rot. Bonds2

About 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea

1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea (PubChem CID 108892628) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
PubChem CID108892628
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
SMILESCc1ccc(N)c(NC(=O)Nc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C14H12F3N3O/c1-7-2-4-9(18)11(6-7)20-14(21)19-10-5-3-8(15)12(16)13(10)17/h2-6H,18H2,1H3,(H2,19,20,21)
InChIKeyOTVLPPUQUBINHT-UHFFFAOYSA-N
XLogP3.64
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892618
1-(2-amino-5-methylphenyl)-3-(4-aminophenyl)urea
CID 108897070
1-(5-chloro-2-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892469
1-(2-amino-5-methylphenyl)-3-propan-2-ylurea
CID 112557564
N'-(2-methoxy-5-methylphenyl)-N-(2,3,4-trifluorophenyl)oxamide
CID 108515639
N-(2-amino-5-methylphenyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 115912202
1-(2,4-difluorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892630
4-methyl-N-(2,3,4-trifluorophenyl)benzamide
CID 2110476
1-(2-amino-5-methylphenyl)-3-propylurea
CID 112557559
1-(2-amino-5-methylphenyl)-3-(2-methoxyphenyl)urea
CID 108866574
1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea
CID 108871967
1-(2,5-dichlorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108886224

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea (CID 108892628) is 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea is Cc1ccc(N)c(NC(=O)Nc2ccc(F)c(F)c2F)c1.
What is the InChIKey of 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is OTVLPPUQUBINHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c1-7-2-4-9(18)11(6-7)20-14(21)19-10-5-3-8(15)12(16)13(10)17/h2-6H,18H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea?
1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 295.26 g/mol, XLogP of 3.64, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 108892628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).