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

C14H10F3N5O5 — CID 4145000

IUPAC1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N5O5/c15-14(16,17)8-2-1-3-9(6-8)18-13(23)20-19-11-5-4-10(21(24)25)7-12(11)22(26)27/h1-7,19H,(H2,18,20,23)
InChIKeyOWVZSKLIMYNHDV-UHFFFAOYSA-N
MW385.26 g/mol
LogP3.67
Rot. Bonds5

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

1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4145000) has the molecular formula C14H10F3N5O5 and a molecular weight of 385.26 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4145000
Molecular FormulaC14H10F3N5O5
Molecular Weight385.26 g/mol
Exact Mass385.06
IUPAC Name1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N5O5/c15-14(16,17)8-2-1-3-9(6-8)18-13(23)20-19-11-5-4-10(21(24)25)7-12(11)22(26)27/h1-7,19H,(H2,18,20,23)
InChIKeyOWVZSKLIMYNHDV-UHFFFAOYSA-N
XLogP3.67
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Kobe2602
CID 3827738
1-(4-Fluorophenyl)-3-(2-nitroanilino)urea
CID 4639127
1-(2,4-Difluorophenyl)-3-(2-nitroanilino)urea
CID 4799085
1-[2,6-Dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea
CID 5180390
1-(2-Nitroanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 4407535
Benzene, 1-[[[2-(4-nitrophenyl)hydrazino]carbonyl]amino]-2-(trifluoromethyl)-
CID 4068412
1-[2-Amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea
CID 13373571
1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea
CID 19074446
1-(4-Nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]urea
CID 22503862
1-(Carbamoylamino)-1-(3-fluorophenyl)-3-(2-methyl-4-nitrophenyl)urea
CID 67298451
N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 122485749
1-(3-nitro-5-(trifluoromethyl)phenyl)-1,4-dihydro-5H-tetrazol-5-one
CID 136008920

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea (CID 4145000) is 1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea is O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OWVZSKLIMYNHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O5/c15-14(16,17)8-2-1-3-9(6-8)18-13(23)20-19-11-5-4-10(21(24)25)7-12(11)22(26)27/h1-7,19H,(H2,18,20,23).
What are the key properties of 1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 385.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4145000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).