3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea

C13H14F3N3O2 — CID 72867723

IUPAC3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea
SMILESCCN(CC(F)(F)F)C(=O)Nc1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H14F3N3O2/c1-3-19(8-13(14,15)16)12(20)18-10-4-5-11(21-2)9(6-10)7-17/h4-6H,3,8H2,1-2H3,(H,18,20)
InChIKeyNDKFLXROSNAXNU-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.98
Rot. Bonds4

About 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea

3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 72867723) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID72867723
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea
SMILESCCN(CC(F)(F)F)C(=O)Nc1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H14F3N3O2/c1-3-19(8-13(14,15)16)12(20)18-10-4-5-11(21-2)9(6-10)7-17/h4-6H,3,8H2,1-2H3,(H,18,20)
InChIKeyNDKFLXROSNAXNU-UHFFFAOYSA-N
XLogP2.98
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653892
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
(2S)-N-(3-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760136
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
4-amino-N-(3-cyano-4-methoxyphenyl)benzamide
CID 23791470
(2S)-N-(3-cyano-4-methoxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759496
N-[4-(diethylcarbamoylamino)-2-methoxyphenyl]acetamide
CID 47222814
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 133205355
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55711743
N-(3-cyano-4-methoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205487

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea (CID 72867723) is 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea is CCN(CC(F)(F)F)C(=O)Nc1ccc(OC)c(C#N)c1.
What is the InChIKey of 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is NDKFLXROSNAXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-3-19(8-13(14,15)16)12(20)18-10-4-5-11(21-2)9(6-10)7-17/h4-6H,3,8H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 301.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-methoxyphenyl)-1-ethyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 72867723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).