1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea

C10H7F4N3O — CID 115577068

IUPAC1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESN#Cc1cc(F)ccc1NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H7F4N3O/c11-7-1-2-8(6(3-7)4-15)17-9(18)16-5-10(12,13)14/h1-3H,5H2,(H2,16,17,18)
InChIKeyWRTVSIYMDPWRER-UHFFFAOYSA-N
MW261.18 g/mol
LogP2.38
Rot. Bonds2

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

1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115577068) has the molecular formula C10H7F4N3O and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115577068
Molecular FormulaC10H7F4N3O
Molecular Weight261.18 g/mol
Exact Mass261.05
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESN#Cc1cc(F)ccc1NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H7F4N3O/c11-7-1-2-8(6(3-7)4-15)17-9(18)16-5-10(12,13)14/h1-3H,5H2,(H2,16,17,18)
InChIKeyWRTVSIYMDPWRER-UHFFFAOYSA-N
XLogP2.38
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
CID 78894621
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
N-(2-cyano-4-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309883
1-(2-cyano-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 78894519
1-(5-fluoro-2-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584022
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea (CID 115577068) is 1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea is N#Cc1cc(F)ccc1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WRTVSIYMDPWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3O/c11-7-1-2-8(6(3-7)4-15)17-9(18)16-5-10(12,13)14/h1-3H,5H2,(H2,16,17,18).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 261.18 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115577068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).