3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid

C16H16FNO2S — CID 76908168

IUPAC3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cccs1)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H16FNO2S/c1-18(11-14-3-2-8-21-14)10-13-6-4-12(9-15(13)17)5-7-16(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYDFIMRAOTAAXOE-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.62
Rot. Bonds6

About 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76908168) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76908168
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cccs1)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H16FNO2S/c1-18(11-14-3-2-8-21-14)10-13-6-4-12(9-15(13)17)5-7-16(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYDFIMRAOTAAXOE-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
CID 79489148
(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987116
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
(E)-N-ethyl-3-(4-ethyl-3-hydroxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 122664040
N-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine
CID 79038374
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918815
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76908168) is 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1cccs1)Cc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is YDFIMRAOTAAXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-18(11-14-3-2-8-21-14)10-13-6-4-12(9-15(13)17)5-7-16(19)20/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).