1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea

C20H21F6N3O — CID 44534623

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
SMILESCCN(CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(C)c1
InChIInChI=1S/C20H21F6N3O/c1-3-29(17-6-4-5-13(2)9-17)8-7-27-18(30)28-16-11-14(19(21,22)23)10-15(12-16)20(24,25)26/h4-6,9-12H,3,7-8H2,1-2H3,(H2,27,28,30)
InChIKeyRSQRYFDLFMSLCS-UHFFFAOYSA-N
MW433.40 g/mol
LogP5.68
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea (PubChem CID 44534623) has the molecular formula C20H21F6N3O and a molecular weight of 433.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
PubChem CID44534623
Molecular FormulaC20H21F6N3O
Molecular Weight433.40 g/mol
Exact Mass433.16
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
SMILESCCN(CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(C)c1
InChIInChI=1S/C20H21F6N3O/c1-3-29(17-6-4-5-13(2)9-17)8-7-27-18(30)28-16-11-14(19(21,22)23)10-15(12-16)20(24,25)26/h4-6,9-12H,3,7-8H2,1-2H3,(H2,27,28,30)
InChIKeyRSQRYFDLFMSLCS-UHFFFAOYSA-N
XLogP5.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-Benzyl-1-methyl-3-phenylurea
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CID 136250

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea (CID 44534623) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea is CCN(CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(C)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea?
The InChIKey is RSQRYFDLFMSLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O/c1-3-29(17-6-4-5-13(2)9-17)8-7-27-18(30)28-16-11-14(19(21,22)23)10-15(12-16)20(24,25)26/h4-6,9-12H,3,7-8H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea has a molecular weight of 433.40 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea is sourced from PubChem (CID 44534623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).