propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate

C13H14FNO4 — CID 165388601

IUPACpropan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14FNO4/c1-8(2)19-13(16)9(3)12(14)10-5-4-6-11(7-10)15(17)18/h4-8,12H,3H2,1-2H3
InChIKeyRLBKUUAPLUXXMF-UHFFFAOYSA-N
MW267.26 g/mol
LogP3.11
Rot. Bonds5

About propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate

propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate (PubChem CID 165388601) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
PubChem CID165388601
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Namepropan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14FNO4/c1-8(2)19-13(16)9(3)12(14)10-5-4-6-11(7-10)15(17)18/h4-8,12H,3H2,1-2H3
InChIKeyRLBKUUAPLUXXMF-UHFFFAOYSA-N
XLogP3.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 40532087
2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388366
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65063913
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate (CID 165388601) is propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC(C)C)C(F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is RLBKUUAPLUXXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-8(2)19-13(16)9(3)12(14)10-5-4-6-11(7-10)15(17)18/h4-8,12H,3H2,1-2H3.
What are the key properties of propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate?
propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 267.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 165388601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).