1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C15H11ClF4N2O — CID 17262540

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Cl
InChIInChI=1S/C15H11ClF4N2O/c1-8-2-4-10(7-11(8)16)21-14(23)22-13-6-9(15(18,19)20)3-5-12(13)17/h2-7H,1H3,(H2,21,22,23)
InChIKeyMGXJAHCCEFKIKH-UHFFFAOYSA-N
MW346.71 g/mol
LogP5.45
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 17262540) has the molecular formula C15H11ClF4N2O and a molecular weight of 346.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID17262540
Molecular FormulaC15H11ClF4N2O
Molecular Weight346.71 g/mol
Exact Mass346.05
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Cl
InChIInChI=1S/C15H11ClF4N2O/c1-8-2-4-10(7-11(8)16)21-14(23)22-13-6-9(15(18,19)20)3-5-12(13)17/h2-7H,1H3,(H2,21,22,23)
InChIKeyMGXJAHCCEFKIKH-UHFFFAOYSA-N
XLogP5.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.71
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 51046150
1-(5-chloro-2-fluorophenyl)-3-(3,4-dimethylphenyl)urea
CID 46859781
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-(5-tert-butyl-2-methoxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 17298469
1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-methylphenyl)urea
CID 51046135
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-(3-chloro-4-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108991867
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
CID 121264642
1-(2-bromo-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)urea
CID 107640736

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 17262540) is 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MGXJAHCCEFKIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N2O/c1-8-2-4-10(7-11(8)16)21-14(23)22-13-6-9(15(18,19)20)3-5-12(13)17/h2-7H,1H3,(H2,21,22,23).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 346.71 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 17262540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).