1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea

C16H15F4N3O — CID 142400489

IUPAC1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea
SMILESNC(CNC(=O)Nc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H15F4N3O/c17-10-1-3-12(4-2-10)23-16(24)22-8-11(21)5-9-6-14(19)15(20)7-13(9)18/h1-4,6-7,11H,5,8,21H2,(H2,22,23,24)
InChIKeySJKVJSUSMPXEEA-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.93
Rot. Bonds5

About 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea

1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea (PubChem CID 142400489) has the molecular formula C16H15F4N3O and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea
PubChem CID142400489
Molecular FormulaC16H15F4N3O
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Name1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea
SMILESNC(CNC(=O)Nc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H15F4N3O/c17-10-1-3-12(4-2-10)23-16(24)22-8-11(21)5-9-6-14(19)15(20)7-13(9)18/h1-4,6-7,11H,5,8,21H2,(H2,22,23,24)
InChIKeySJKVJSUSMPXEEA-UHFFFAOYSA-N
XLogP2.93
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126
1-(3-amino-2-methylpropyl)-3-(4-fluorophenyl)urea
CID 62665920
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42959013
1-(2-aminobutyl)-3-(4-chlorophenyl)urea
CID 63733055
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
1-(2-amino-4-fluorophenyl)-3-(4-fluorophenyl)urea
CID 16777898
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42960515
1-[(3-amino-2-methylphenyl)methyl]-3-(4-fluorophenyl)urea
CID 103110682
1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-phenylurea
CID 51729222
1-(4-fluorophenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 90496696

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea (CID 142400489) is 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea is NC(CNC(=O)Nc1ccc(F)cc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea?
The InChIKey is SJKVJSUSMPXEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O/c17-10-1-3-12(4-2-10)23-16(24)22-8-11(21)5-9-6-14(19)15(20)7-13(9)18/h1-4,6-7,11H,5,8,21H2,(H2,22,23,24).
What are the key properties of 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea?
1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea has a molecular weight of 341.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 142400489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).