1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea

C15H14FN3O3 — CID 86976512

IUPAC1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(Cc1cccc(F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14FN3O3/c1-18(10-11-3-2-4-12(16)9-11)15(20)17-13-5-7-14(8-6-13)19(21)22/h2-9H,10H2,1H3,(H,17,20)
InChIKeyGCXXLNAQAHUUGD-UHFFFAOYSA-N
MW303.29 g/mol
LogP3.40
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea

1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 86976512) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
PubChem CID86976512
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(Cc1cccc(F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14FN3O3/c1-18(10-11-3-2-4-12(16)9-11)15(20)17-13-5-7-14(8-6-13)19(21)22/h2-9H,10H2,1H3,(H,17,20)
InChIKeyGCXXLNAQAHUUGD-UHFFFAOYSA-N
XLogP3.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
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-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86988074
3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86987977
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 86988170
1-[(3-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 108898480
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986919
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8961793
N-[4-fluoro-3-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]phenyl]acetamide
CID 86988362
N-(3-fluorophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9250556
1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78892840
2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide
CID 54274791

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea (CID 86976512) is 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea is CN(Cc1cccc(F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is GCXXLNAQAHUUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-18(10-11-3-2-4-12(16)9-11)15(20)17-13-5-7-14(8-6-13)19(21)22/h2-9H,10H2,1H3,(H,17,20).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea?
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 303.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 86976512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).