1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea

C14H16F3N3O2 — CID 154930461

IUPAC1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
SMILESCC(C)(C)c1cc(C#N)ccc1NC(=O)NOCC(F)(F)F
InChIInChI=1S/C14H16F3N3O2/c1-13(2,3)10-6-9(7-18)4-5-11(10)19-12(21)20-22-8-14(15,16)17/h4-6H,8H2,1-3H3,(H2,19,20,21)
InChIKeyPCNDLVUZTHWSNV-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.47
Rot. Bonds3

About 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea

1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea (PubChem CID 154930461) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea.

Molecular Properties

Compound Name1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
PubChem CID154930461
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
SMILESCC(C)(C)c1cc(C#N)ccc1NC(=O)NOCC(F)(F)F
InChIInChI=1S/C14H16F3N3O2/c1-13(2,3)10-6-9(7-18)4-5-11(10)19-12(21)20-22-8-14(15,16)17/h4-6H,8H2,1-3H3,(H2,19,20,21)
InChIKeyPCNDLVUZTHWSNV-UHFFFAOYSA-N
XLogP3.47
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 112700266
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 76888025
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80543421
N-[4-cyano-2-(trifluoromethyl)phenyl]-2-(methylamino)propanamide
CID 62637842
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]butanamide
CID 43703864
1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 112700262
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79192157
N-(2-chloro-4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103799782
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea?
The IUPAC name of 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea (CID 154930461) is 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea.
What is the SMILES notation for 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea?
The canonical SMILES for 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea is CC(C)(C)c1cc(C#N)ccc1NC(=O)NOCC(F)(F)F.
What is the InChIKey of 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea?
The InChIKey is PCNDLVUZTHWSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-13(2,3)10-6-9(7-18)4-5-11(10)19-12(21)20-22-8-14(15,16)17/h4-6H,8H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea?
1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea has a molecular weight of 315.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea is sourced from PubChem (CID 154930461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).