2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate

C12H15FN2O3 — CID 90254396

IUPAC2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate
SMILESCC(=O)OCCNC(=O)Nc1cccc(CF)c1
InChIInChI=1S/C12H15FN2O3/c1-9(16)18-6-5-14-12(17)15-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,8H2,1H3,(H2,14,15,17)
InChIKeySDKWOJDLKICSNG-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.84
Rot. Bonds5

About 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate

2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate (PubChem CID 90254396) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate.

Molecular Properties

Compound Name2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate
PubChem CID90254396
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate
SMILESCC(=O)OCCNC(=O)Nc1cccc(CF)c1
InChIInChI=1S/C12H15FN2O3/c1-9(16)18-6-5-14-12(17)15-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,8H2,1H3,(H2,14,15,17)
InChIKeySDKWOJDLKICSNG-UHFFFAOYSA-N
XLogP1.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea
CID 122467421
2-[[2-(3-fluorophenyl)acetyl]amino]ethyl acetate
CID 151755820
2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
CID 79463447
2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
CID 65345451
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
[3-(2-acetamidoethylcarbamoylamino)phenyl] acetate
CID 108865308
1-[3-(3-aminopropyl)phenyl]-3-butylurea
CID 113397957
1-[3-(1-aminoethyl)phenyl]-3-(2-methoxyethyl)urea
CID 61340896
1-(3-acetylphenyl)-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970277
2-[3-[[5-(ethylamino)-5-oxopentanoyl]amino]phenyl]ethyl acetate
CID 75450680
1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea
CID 60603415
1-(3-bromophenyl)-3-(3-oxobutyl)urea
CID 108895170

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate?
The IUPAC name of 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate (CID 90254396) is 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate.
What is the SMILES notation for 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate?
The canonical SMILES for 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate is CC(=O)OCCNC(=O)Nc1cccc(CF)c1.
What is the InChIKey of 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate?
The InChIKey is SDKWOJDLKICSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-9(16)18-6-5-14-12(17)15-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,8H2,1H3,(H2,14,15,17).
What are the key properties of 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate?
2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate has a molecular weight of 254.26 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate is sourced from PubChem (CID 90254396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).