[3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea

C14H13ClFN3O — CID 103818257

IUPAC[3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea
SMILESNC(=O)Nc1cccc(NCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H13ClFN3O/c15-13-6-10(16)5-4-9(13)8-18-11-2-1-3-12(7-11)19-14(17)20/h1-7,18H,8H2,(H3,17,19,20)
InChIKeyVXPDFXBYNCNKAQ-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.58
Rot. Bonds4

About [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea

[3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea (PubChem CID 103818257) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea.

Molecular Properties

Compound Name[3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea
PubChem CID103818257
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name[3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea
SMILESNC(=O)Nc1cccc(NCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H13ClFN3O/c15-13-6-10(16)5-4-9(13)8-18-11-2-1-3-12(7-11)19-14(17)20/h1-7,18H,8H2,(H3,17,19,20)
InChIKeyVXPDFXBYNCNKAQ-UHFFFAOYSA-N
XLogP3.58
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(5-fluoro-2-methylphenyl)methylamino]phenyl]urea
CID 103944178
[3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea
CID 114452582
[3-[(2-hydroxyphenyl)methylamino]phenyl]urea
CID 43744546
[3-[(3,4-dichlorophenyl)methylamino]phenyl]urea
CID 43744497
N-[3-[(2,4-difluorophenyl)methylamino]phenyl]propanamide
CID 28661893
3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
CID 107573826
4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 30051350
4-[(2-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 103605319
N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 28555155
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoroaniline
CID 107364885
[4-[(3-fluorophenyl)methylamino]phenyl]urea
CID 43744874
3-[(3-chloro-2-fluorophenyl)methylamino]benzamide
CID 115743478

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea?
The IUPAC name of [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea (CID 103818257) is [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea.
What is the SMILES notation for [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea?
The canonical SMILES for [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea is NC(=O)Nc1cccc(NCc2ccc(F)cc2Cl)c1.
What is the InChIKey of [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea?
The InChIKey is VXPDFXBYNCNKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c15-13-6-10(16)5-4-9(13)8-18-11-2-1-3-12(7-11)19-14(17)20/h1-7,18H,8H2,(H3,17,19,20).
What are the key properties of [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea?
[3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea has a molecular weight of 293.73 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea is sourced from PubChem (CID 103818257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).