[3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea

C14H13ClFN3O — CID 114452582

IUPAC[3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea
SMILESNC(=O)Nc1cccc(NCc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C14H13ClFN3O/c15-10-4-9(5-11(16)6-10)8-18-12-2-1-3-13(7-12)19-14(17)20/h1-7,18H,8H2,(H3,17,19,20)
InChIKeyLEFJVPYSNCQYQW-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.58
Rot. Bonds4

About [3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea

[3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea (PubChem CID 114452582) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is [3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea.

Molecular Properties

Compound Name[3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea
PubChem CID114452582
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name[3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea
SMILESNC(=O)Nc1cccc(NCc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C14H13ClFN3O/c15-10-4-9(5-11(16)6-10)8-18-12-2-1-3-13(7-12)19-14(17)20/h1-7,18H,8H2,(H3,17,19,20)
InChIKeyLEFJVPYSNCQYQW-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-[(3,4-dichlorophenyl)methylamino]phenyl]urea
CID 43744497
[3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea
CID 103818257
[4-[(3-fluorophenyl)methylamino]phenyl]urea
CID 43744874
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
3-[(3-chloro-5-fluorophenyl)methylamino]-4-fluorobenzamide
CID 114452430
N-[4-[(3-chloro-5-fluorophenyl)methylamino]phenyl]propanamide
CID 114452478
[3-[(5-fluoro-2-methylphenyl)methylamino]phenyl]urea
CID 103944178
[3-[(2-hydroxyphenyl)methylamino]phenyl]urea
CID 43744546
N-[(3-chloro-5-fluorophenyl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline
CID 114452239
N-[3-[(3-chlorophenyl)methylamino]phenyl]-2-hydroxyacetamide
CID 71968013
5-[(3-chloro-5-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 114452196
[3-[(3-nitrophenyl)methylamino]phenyl]urea
CID 43744457

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea?
The IUPAC name of [3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea (CID 114452582) is [3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea.
What is the SMILES notation for [3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea?
The canonical SMILES for [3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea is NC(=O)Nc1cccc(NCc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of [3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea?
The InChIKey is LEFJVPYSNCQYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c15-10-4-9(5-11(16)6-10)8-18-12-2-1-3-13(7-12)19-14(17)20/h1-7,18H,8H2,(H3,17,19,20).
What are the key properties of [3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea?
[3-[(3-chloro-5-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-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea is sourced from PubChem (CID 114452582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).