2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile

C11H11FN2 — CID 169463893

IUPAC2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile
SMILESN#CCc1cc(C=CCN)ccc1F
InChIInChI=1S/C11H11FN2/c12-11-4-3-9(2-1-6-13)8-10(11)5-7-14/h1-4,8H,5-6,13H2
InChIKeyTUYWYKOCHOHKAD-UHFFFAOYSA-N
MW190.22 g/mol
LogP1.86
Rot. Bonds3

About 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile

2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile (PubChem CID 169463893) has the molecular formula C11H11FN2 and a molecular weight of 190.22 g/mol. Its IUPAC name is 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile
PubChem CID169463893
Molecular FormulaC11H11FN2
Molecular Weight190.22 g/mol
Exact Mass190.09
IUPAC Name2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile
SMILESN#CCc1cc(C=CCN)ccc1F
InChIInChI=1S/C11H11FN2/c12-11-4-3-9(2-1-6-13)8-10(11)5-7-14/h1-4,8H,5-6,13H2
InChIKeyTUYWYKOCHOHKAD-UHFFFAOYSA-N
XLogP1.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetic acid
CID 169464007
2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile
CID 169462095
ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate
CID 170796517
2-[2-(3-aminoprop-1-enyl)-4-fluorophenyl]acetonitrile
CID 169463897
(E)-3-(3-bromo-4-fluorophenyl)prop-2-en-1-amine
CID 63969673
2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile
CID 169455542
5-(3-aminoprop-1-enyl)-2-fluorobenzaldehyde
CID 169463454
3-(3-fluoro-4-hydrazinylphenyl)prop-2-en-1-amine
CID 169463504
(E)-3-(4-cyclopropyl-3-fluorophenyl)prop-2-en-1-amine
CID 117282442
2-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]acetonitrile
CID 170806707
2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile
CID 170496128
(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine
CID 117330415

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile?
The IUPAC name of 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile (CID 169463893) is 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile is N#CCc1cc(C=CCN)ccc1F.
What is the InChIKey of 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile?
The InChIKey is TUYWYKOCHOHKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2/c12-11-4-3-9(2-1-6-13)8-10(11)5-7-14/h1-4,8H,5-6,13H2.
What are the key properties of 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile?
2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile has a molecular weight of 190.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile is sourced from PubChem (CID 169463893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).