1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea

C15H8F6N4O5 — CID 4060329

IUPAC1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H8F6N4O5/c16-14(17,18)9-5-7(24(27)28)1-3-11(9)22-13(26)23-12-4-2-8(25(29)30)6-10(12)15(19,20)21/h1-6H,(H2,22,23,26)
InChIKeyKNPDCHUYOYOZIA-UHFFFAOYSA-N
MW438.24 g/mol
LogP5.18
Rot. Bonds4

About 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea

1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea (PubChem CID 4060329) has the molecular formula C15H8F6N4O5 and a molecular weight of 438.24 g/mol. Its IUPAC name is 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea
PubChem CID4060329
Molecular FormulaC15H8F6N4O5
Molecular Weight438.24 g/mol
Exact Mass438.04
IUPAC Name1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H8F6N4O5/c16-14(17,18)9-5-7(24(27)28)1-3-11(9)22-13(26)23-12-4-2-8(25(29)30)6-10(12)15(19,20)21/h1-6H,(H2,22,23,26)
InChIKeyKNPDCHUYOYOZIA-UHFFFAOYSA-N
XLogP5.18
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 3397
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CID 9509
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CID 136250
4-Nitro-3-trifluoromethylacetanilide
CID 246769
4'-Nitro-2'-(trifluoromethyl)acetanilide
CID 540430
N-(2-fluorobenzyl)-N'-(4-nitrophenyl)urea
CID 2955413
1-(3-Nitro-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
CID 306337
N-(2-methyl-4-nitrophenyl){[3-(trifluoromethyl)phenyl]amino}carboxamide
CID 310430
1-(4-Fluoro-3-nitrophenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 4465955
1-(3-Nitrophenyl)-3-o-tolylurea
CID 19165610
[4-[3-(Trifluoromethyl)anilino]phenyl]urea
CID 90643997

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea (CID 4060329) is 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea?
The InChIKey is KNPDCHUYOYOZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6N4O5/c16-14(17,18)9-5-7(24(27)28)1-3-11(9)22-13(26)23-12-4-2-8(25(29)30)6-10(12)15(19,20)21/h1-6H,(H2,22,23,26).
What are the key properties of 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea?
1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 438.24 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-nitro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4060329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).