1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea

C16H12F6N2O — CID 45112292

IUPAC1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6N2O/c17-15(18,19)11-6-12(16(20,21)22)8-13(7-11)24-14(25)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,23,24,25)
InChIKeyBMMSQIFLQUZARG-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.05
Rot. Bonds3

About 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea (PubChem CID 45112292) has the molecular formula C16H12F6N2O and a molecular weight of 362.27 g/mol. Its IUPAC name is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
PubChem CID45112292
Molecular FormulaC16H12F6N2O
Molecular Weight362.27 g/mol
Exact Mass362.09
IUPAC Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6N2O/c17-15(18,19)11-6-12(16(20,21)22)8-13(7-11)24-14(25)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,23,24,25)
InChIKeyBMMSQIFLQUZARG-UHFFFAOYSA-N
XLogP5.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3739428
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
CID 139165689
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166650200
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108842312
1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109046746
dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
CID 3282636

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea (CID 45112292) is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea is O=C(NCc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The InChIKey is BMMSQIFLQUZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O/c17-15(18,19)11-6-12(16(20,21)22)8-13(7-11)24-14(25)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,23,24,25).
What are the key properties of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea?
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea has a molecular weight of 362.27 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 45112292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).