3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate

C18H20FNO2 — CID 139513351

IUPAC3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCCCN)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H20FNO2/c1-13(18(21)22-11-5-10-20)15-8-9-16(17(19)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11,20H2,1H3
InChIKeyRCHARBCQLUWAOE-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.49
Rot. Bonds6

About 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate

3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 139513351) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID139513351
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCCCN)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H20FNO2/c1-13(18(21)22-11-5-10-20)15-8-9-16(17(19)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11,20H2,1H3
InChIKeyRCHARBCQLUWAOE-UHFFFAOYSA-N
XLogP3.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate
CID 54280303
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 87119000
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 176761405
2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 19765938

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 139513351) is 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OCCCN)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is RCHARBCQLUWAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-13(18(21)22-11-5-10-20)15-8-9-16(17(19)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11,20H2,1H3.
What are the key properties of 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 301.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 139513351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).