3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea

C15H22FN3O3 — CID 23370111

IUPAC3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea
SMILESCCCCCCCN(C)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22FN3O3/c1-3-4-5-6-7-10-18(2)15(20)17-13-9-8-12(16)11-14(13)19(21)22/h8-9,11H,3-7,10H2,1-2H3,(H,17,20)
InChIKeyRNJUOHDFRNDQQV-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.17
Rot. Bonds8

About 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea

3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea (PubChem CID 23370111) has the molecular formula C15H22FN3O3 and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea
PubChem CID23370111
Molecular FormulaC15H22FN3O3
Molecular Weight311.36 g/mol
Exact Mass311.16
IUPAC Name3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea
SMILESCCCCCCCN(C)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22FN3O3/c1-3-4-5-6-7-10-18(2)15(20)17-13-9-8-12(16)11-14(13)19(21)22/h8-9,11H,3-7,10H2,1-2H3,(H,17,20)
InChIKeyRNJUOHDFRNDQQV-UHFFFAOYSA-N
XLogP4.17
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
4-hydrazinyl-N-methyl-3-nitro-N-pentylbenzamide
CID 62241366
(4-fluoro-2-nitrophenyl)urea
CID 69476086
N,N-diethyl-2-(4-fluoro-2-nitroanilino)acetamide
CID 115593557
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3594113
3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 63679959
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 16961109
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea?
The IUPAC name of 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea (CID 23370111) is 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea?
The canonical SMILES for 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea is CCCCCCCN(C)C(=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea?
The InChIKey is RNJUOHDFRNDQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3/c1-3-4-5-6-7-10-18(2)15(20)17-13-9-8-12(16)11-14(13)19(21)22/h8-9,11H,3-7,10H2,1-2H3,(H,17,20).
What are the key properties of 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea?
3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea has a molecular weight of 311.36 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea is sourced from PubChem (CID 23370111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).