methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate

C14H17F2NO2 — CID 82351601

IUPACmethyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CC(=O)OC)Cc1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO2/c1-3-6-17-12(9-14(18)19-2)8-10-7-11(15)4-5-13(10)16/h3-5,7,12,17H,1,6,8-9H2,2H3
InChIKeyXFBHBKHHFHIAKD-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.21
Rot. Bonds7

About methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate

methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate (PubChem CID 82351601) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate
PubChem CID82351601
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Namemethyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CC(=O)OC)Cc1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO2/c1-3-6-17-12(9-14(18)19-2)8-10-7-11(15)4-5-13(10)16/h3-5,7,12,17H,1,6,8-9H2,2H3
InChIKeyXFBHBKHHFHIAKD-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate
CID 82351430
ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate
CID 82351908
methyl 5-(2,5-difluorophenyl)-5-oxo-4-(prop-2-enylamino)pentanoate
CID 82349448
ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate
CID 59009732
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
CID 115174318
methyl 2-[(2,5-difluorophenyl)methylamino]acetate
CID 43312522
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
methyl 4-(2,4-dichlorophenyl)-3-(ethylamino)butanoate
CID 82351330
methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 138688067
methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
CID 82351608
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate (CID 82351601) is methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate is C=CCNC(CC(=O)OC)Cc1cc(F)ccc1F.
What is the InChIKey of methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate?
The InChIKey is XFBHBKHHFHIAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-3-6-17-12(9-14(18)19-2)8-10-7-11(15)4-5-13(10)16/h3-5,7,12,17H,1,6,8-9H2,2H3.
What are the key properties of methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate?
methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate has a molecular weight of 269.29 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate is sourced from PubChem (CID 82351601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).