(E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid

C14H18FNO2 — CID 43313052

IUPAC(E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCCCN(C)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C14H18FNO2/c1-3-4-9-16(2)13-7-6-12(15)10-11(13)5-8-14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyMTKLTUPFBBSCLL-VMPITWQZSA-N
MW251.30 g/mol
LogP3.16
Rot. Bonds6

About (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 43313052) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid
PubChem CID43313052
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESCCCCN(C)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C14H18FNO2/c1-3-4-9-16(2)13-7-6-12(15)10-11(13)5-8-14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyMTKLTUPFBBSCLL-VMPITWQZSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid (CID 43313052) is (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid is CCCCN(C)c1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is MTKLTUPFBBSCLL-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-3-4-9-16(2)13-7-6-12(15)10-11(13)5-8-14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43313052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).