1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C17H17F3N2O — CID 3667887

IUPAC1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCc1ccccc1NC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O/c1-2-13-5-3-4-6-15(13)22-16(23)21-11-12-7-9-14(10-8-12)17(18,19)20/h3-10H,2,11H2,1H3,(H2,21,22,23)
InChIKeyXVDSNHRHJYBMGH-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.59
Rot. Bonds4

About 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 3667887) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID3667887
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCc1ccccc1NC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O/c1-2-13-5-3-4-6-15(13)22-16(23)21-11-12-7-9-14(10-8-12)17(18,19)20/h3-10H,2,11H2,1H3,(H2,21,22,23)
InChIKeyXVDSNHRHJYBMGH-UHFFFAOYSA-N
XLogP4.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-ethylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 17379696
N-(2-ethylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]acetamide
CID 38167227
N'-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 44998950
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 11371577
2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide
CID 14772560
1-(2,3-dihydro-1-benzofuran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 11209886
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-[(3-bromophenyl)methyl]-3-(2-ethylphenyl)urea
CID 25236910
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134006403

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 3667887) is 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is CCc1ccccc1NC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is XVDSNHRHJYBMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-2-13-5-3-4-6-15(13)22-16(23)21-11-12-7-9-14(10-8-12)17(18,19)20/h3-10H,2,11H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 322.33 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 3667887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).