3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

C14H12FN3O2 — CID 79708673

IUPAC3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESN#CCN(CC#N)Cc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C14H12FN3O2/c15-13-8-11(1-2-14(19)20)7-12(9-13)10-18(5-3-16)6-4-17/h1-2,7-9H,5-6,10H2,(H,19,20)
InChIKeyCNFVNSLTPFVYDR-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.77
Rot. Bonds6

About 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 79708673) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID79708673
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESN#CCN(CC#N)Cc1cc(F)cc(C=CC(=O)O)c1
InChIInChI=1S/C14H12FN3O2/c15-13-8-11(1-2-14(19)20)7-12(9-13)10-18(5-3-16)6-4-17/h1-2,7-9H,5-6,10H2,(H,19,20)
InChIKeyCNFVNSLTPFVYDR-UHFFFAOYSA-N
XLogP1.77
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708588
3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700506
(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709475
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709722
(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82747871
(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 81096823
(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313046
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919
3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 79709008
3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79700783

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (CID 79708673) is 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is N#CCN(CC#N)Cc1cc(F)cc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is CNFVNSLTPFVYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c15-13-8-11(1-2-14(19)20)7-12(9-13)10-18(5-3-16)6-4-17/h1-2,7-9H,5-6,10H2,(H,19,20).
What are the key properties of 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 273.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79708673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).