propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate

C14H16F4N2O3 — CID 86856293

IUPACpropan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4N2O3/c1-8(2)23-12(21)5-6-19-13(22)20-9-3-4-11(15)10(7-9)14(16,17)18/h3-4,7-8H,5-6H2,1-2H3,(H2,19,20,22)
InChIKeyQKUHWLDYILVEGI-UHFFFAOYSA-N
MW336.29 g/mol
LogP3.31
Rot. Bonds5

About propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate

propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate (PubChem CID 86856293) has the molecular formula C14H16F4N2O3 and a molecular weight of 336.29 g/mol. Its IUPAC name is propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
PubChem CID86856293
Molecular FormulaC14H16F4N2O3
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Namepropan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4N2O3/c1-8(2)23-12(21)5-6-19-13(22)20-9-3-4-11(15)10(7-9)14(16,17)18/h3-4,7-8H,5-6H2,1-2H3,(H2,19,20,22)
InChIKeyQKUHWLDYILVEGI-UHFFFAOYSA-N
XLogP3.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)urea
CID 60597825
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
3-(tert-butylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
CID 61229798
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 61227663
propan-2-yl 2-[(4-chlorophenyl)carbamoylamino]acetate
CID 110191719
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate (CID 86856293) is propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate is CC(C)OC(=O)CCNC(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The InChIKey is QKUHWLDYILVEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O3/c1-8(2)23-12(21)5-6-19-13(22)20-9-3-4-11(15)10(7-9)14(16,17)18/h3-4,7-8H,5-6H2,1-2H3,(H2,19,20,22).
What are the key properties of propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate has a molecular weight of 336.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 86856293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).