butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate

C16H22FNO2 — CID 135057693

IUPACbutyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)ccc1CN(C)C
InChIInChI=1S/C16H22FNO2/c1-4-5-10-20-16(19)9-7-13-11-15(17)8-6-14(13)12-18(2)3/h6-9,11H,4-5,10,12H2,1-3H3/b9-7+
InChIKeyZJRVVPFYUAVWDM-VQHVLOKHSA-N
MW279.36 g/mol
LogP3.24
Rot. Bonds7

About butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate

butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate (PubChem CID 135057693) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate
PubChem CID135057693
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Namebutyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)ccc1CN(C)C
InChIInChI=1S/C16H22FNO2/c1-4-5-10-20-16(19)9-7-13-11-15(17)8-6-14(13)12-18(2)3/h6-9,11H,4-5,10,12H2,1-3H3/b9-7+
InChIKeyZJRVVPFYUAVWDM-VQHVLOKHSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate (CID 135057693) is butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1cc(F)ccc1CN(C)C.
What is the InChIKey of butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate?
The InChIKey is ZJRVVPFYUAVWDM-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-4-5-10-20-16(19)9-7-13-11-15(17)8-6-14(13)12-18(2)3/h6-9,11H,4-5,10,12H2,1-3H3/b9-7+.
What are the key properties of butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate?
butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate has a molecular weight of 279.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 135057693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).