1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea

C14H13F2N3O — CID 62498968

IUPAC1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea
SMILESNc1cccc(CNC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2N3O/c15-10-4-5-13(12(16)7-10)19-14(20)18-8-9-2-1-3-11(17)6-9/h1-7H,8,17H2,(H2,18,19,20)
InChIKeyAADAHULJUZXMSO-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.87
Rot. Bonds3

About 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea

1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea (PubChem CID 62498968) has the molecular formula C14H13F2N3O and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea
PubChem CID62498968
Molecular FormulaC14H13F2N3O
Molecular Weight277.27 g/mol
Exact Mass277.10
IUPAC Name1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea
SMILESNc1cccc(CNC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2N3O/c15-10-4-5-13(12(16)7-10)19-14(20)18-8-9-2-1-3-11(17)6-9/h1-7H,8,17H2,(H2,18,19,20)
InChIKeyAADAHULJUZXMSO-UHFFFAOYSA-N
XLogP2.87
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63311976
N-[(3-aminophenyl)methyl]-2,4-difluorobenzamide
CID 62499463
1-[(4-bromophenyl)methyl]-3-(2,4-difluorophenyl)urea
CID 60969569
1-[(3-fluorophenyl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 108892644
1-(2,4-difluorophenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 46647390
N-[(3-aminophenyl)methyl]-4-fluorobenzamide
CID 55083550
1-(2,4-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 51579250
1-[(3-aminophenyl)methyl]-3-(2-fluorophenyl)thiourea
CID 71670525
2-[(3-fluorophenyl)methylcarbamoylamino]benzamide
CID 108898547
1-(2,4-difluorophenyl)-3-(4-phenylbutyl)urea
CID 24818673
3-(3-aminophenyl)-N-[(3-fluorophenyl)methyl]propanamide
CID 43309221
4-N-(2,4-difluorophenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046917

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea (CID 62498968) is 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea is Nc1cccc(CNC(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is AADAHULJUZXMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O/c15-10-4-5-13(12(16)7-10)19-14(20)18-8-9-2-1-3-11(17)6-9/h1-7H,8,17H2,(H2,18,19,20).
What are the key properties of 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea?
1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 277.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 62498968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).