1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea

C9H7ClF3N3O3 — CID 116655175

IUPAC1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H7ClF3N3O3/c10-6-2-1-5(16(18)19)3-7(6)15-8(17)14-4-9(11,12)13/h1-3H,4H2,(H2,14,15,17)
InChIKeyJJTIROMBWWYCEY-UHFFFAOYSA-N
MW297.62 g/mol
LogP2.93
Rot. Bonds3

About 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 116655175) has the molecular formula C9H7ClF3N3O3 and a molecular weight of 297.62 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID116655175
Molecular FormulaC9H7ClF3N3O3
Molecular Weight297.62 g/mol
Exact Mass297.01
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H7ClF3N3O3/c10-6-2-1-5(16(18)19)3-7(6)15-8(17)14-4-9(11,12)13/h1-3H,4H2,(H2,14,15,17)
InChIKeyJJTIROMBWWYCEY-UHFFFAOYSA-N
XLogP2.93
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.62
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655173
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
1-(2-chloro-5-nitrophenyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901382
2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid
CID 113498327
2-(2-chloro-4-nitrophenoxy)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 40708016
1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111119270
1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884373
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
N-(2-chloro-5-nitrophenyl)-2,3,4,5,6-pentafluorobenzamide
CID 3483393

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea (CID 116655175) is 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JJTIROMBWWYCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3O3/c10-6-2-1-5(16(18)19)3-7(6)15-8(17)14-4-9(11,12)13/h1-3H,4H2,(H2,14,15,17).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 297.62 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 116655175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).