1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea

C14H13ClFN3O — CID 62532764

IUPAC1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
SMILESNc1ccc(NC(=O)NCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H13ClFN3O/c15-12-7-9(1-6-13(12)16)8-18-14(20)19-11-4-2-10(17)3-5-11/h1-7H,8,17H2,(H2,18,19,20)
InChIKeyWKHKYWJCKKGIRH-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.38
Rot. Bonds3

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

1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea (PubChem CID 62532764) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
PubChem CID62532764
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
SMILESNc1ccc(NC(=O)NCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H13ClFN3O/c15-12-7-9(1-6-13(12)16)8-18-14(20)19-11-4-2-10(17)3-5-11/h1-7H,8,17H2,(H2,18,19,20)
InChIKeyWKHKYWJCKKGIRH-UHFFFAOYSA-N
XLogP3.38
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3533821
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
1-(4-aminophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108897076
1-(4-amino-3-chlorophenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108899226
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
1-(4-amino-3-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea
CID 108867663
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 118380837
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea (CID 62532764) is 1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea is Nc1ccc(NC(=O)NCc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea?
The InChIKey is WKHKYWJCKKGIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c15-12-7-9(1-6-13(12)16)8-18-14(20)19-11-4-2-10(17)3-5-11/h1-7H,8,17H2,(H2,18,19,20).
What are the key properties of 1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea?
1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea has a molecular weight of 293.73 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea is sourced from PubChem (CID 62532764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).