tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate

C15H16FNO2 — CID 165388586

IUPACtert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(F)c1cccc(C#N)c1
InChIInChI=1S/C15H16FNO2/c1-10(14(18)19-15(2,3)4)13(16)12-7-5-6-11(8-12)9-17/h5-8,13H,1H2,2-4H3
InChIKeyVXERNBIKXSUMMK-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate

tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate (PubChem CID 165388586) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate
PubChem CID165388586
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Nametert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(F)c1cccc(C#N)c1
InChIInChI=1S/C15H16FNO2/c1-10(14(18)19-15(2,3)4)13(16)12-7-5-6-11(8-12)9-17/h5-8,13H,1H2,2-4H3
InChIKeyVXERNBIKXSUMMK-UHFFFAOYSA-N
XLogP3.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[amino-(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57364503
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
CID 165388399
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103921714
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate
CID 165388576
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate
CID 134944573
[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate
CID 101004424
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
CID 58392913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate (CID 165388586) is tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(F)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate?
The InChIKey is VXERNBIKXSUMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-10(14(18)19-15(2,3)4)13(16)12-7-5-6-11(8-12)9-17/h5-8,13H,1H2,2-4H3.
What are the key properties of tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate?
tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate has a molecular weight of 261.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate is sourced from PubChem (CID 165388586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).