ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate

C14H15BrFNO2 — CID 62915549

IUPACethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H15BrFNO2/c1-4-8-17-14(3,13(18)19-5-2)10-6-7-12(16)11(15)9-10/h1,6-7,9,17H,5,8H2,2-3H3
InChIKeySBOLMHGZFIWIST-UHFFFAOYSA-N
MW328.18 g/mol
LogP2.59
Rot. Bonds5

About ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate

ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate (PubChem CID 62915549) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
PubChem CID62915549
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Nameethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H15BrFNO2/c1-4-8-17-14(3,13(18)19-5-2)10-6-7-12(16)11(15)9-10/h1,6-7,9,17H,5,8H2,2-3H3
InChIKeySBOLMHGZFIWIST-UHFFFAOYSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid
CID 55211983
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825
ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
CID 170948751
ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55063389
ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate
CID 62365474
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
CID 66321896
ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 62915911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate?
The IUPAC name of ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate (CID 62915549) is ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OCC)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate?
The InChIKey is SBOLMHGZFIWIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-4-8-17-14(3,13(18)19-5-2)10-6-7-12(16)11(15)9-10/h1,6-7,9,17H,5,8H2,2-3H3.
What are the key properties of ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate?
ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate has a molecular weight of 328.18 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 62915549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).