methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate

C14H18F3NO2 — CID 65235964

IUPACmethyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2/c1-3-8-18-12(9-13(19)20-2)10-4-6-11(7-5-10)14(15,16)17/h4-7,12,18H,3,8-9H2,1-2H3
InChIKeyLRKGXHWYGVYBIA-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.31
Rot. Bonds6

About methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate

methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 65235964) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID65235964
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namemethyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2/c1-3-8-18-12(9-13(19)20-2)10-4-6-11(7-5-10)14(15,16)17/h4-7,12,18H,3,8-9H2,1-2H3
InChIKeyLRKGXHWYGVYBIA-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate
CID 65235735
methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912
methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235819
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate
CID 65236016
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
N-propyl-1-[4-(trifluoromethyl)phenyl]hexan-1-amine
CID 115837166
3-(4-tert-butylphenyl)-3-(propylamino)propanamide
CID 65236000
4,4-dimethyl-N-propyl-1-[4-(trifluoromethyl)phenyl]pentan-1-amine
CID 115849836
methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
CID 2759911
tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 146295405

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate (CID 65235964) is methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate is CCCNC(CC(=O)OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is LRKGXHWYGVYBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-8-18-12(9-13(19)20-2)10-4-6-11(7-5-10)14(15,16)17/h4-7,12,18H,3,8-9H2,1-2H3.
What are the key properties of methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 289.30 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 65235964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).