1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea

C16H14ClF3N2O2 — CID 3865446

IUPAC1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2cccc(OC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H14ClF3N2O2/c1-10-5-6-12(8-14(10)17)22-15(23)21-9-11-3-2-4-13(7-11)24-16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeySEINLIZSTYPFED-UHFFFAOYSA-N
MW358.75 g/mol
LogP4.87
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea

1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 3865446) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID3865446
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2cccc(OC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H14ClF3N2O2/c1-10-5-6-12(8-14(10)17)22-15(23)21-9-11-3-2-4-13(7-11)24-16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeySEINLIZSTYPFED-UHFFFAOYSA-N
XLogP4.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
1-(2,6-diethylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3818160
1-(2-methyl-6-propan-2-ylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3867265
3-chloro-4-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3779022
1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
CID 100665632
1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150598
1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150569
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3717572
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150586
2-(benzylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38260097

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea (CID 3865446) is 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea is Cc1ccc(NC(=O)NCc2cccc(OC(F)(F)F)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is SEINLIZSTYPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c1-10-5-6-12(8-14(10)17)22-15(23)21-9-11-3-2-4-13(7-11)24-16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,23).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 358.75 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 3865446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).