3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile

C11H13FN2 — CID 174514040

IUPAC3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C#N)Cc1cc(F)ccc1CN
InChIInChI=1S/C11H13FN2/c1-8(6-13)4-10-5-11(12)3-2-9(10)7-14/h2-3,5,8H,4,7,14H2,1H3
InChIKeyOUDFDULXTBSTBY-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.99
Rot. Bonds3

About 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile

3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile (PubChem CID 174514040) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile
PubChem CID174514040
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C#N)Cc1cc(F)ccc1CN
InChIInChI=1S/C11H13FN2/c1-8(6-13)4-10-5-11(12)3-2-9(10)7-14/h2-3,5,8H,4,7,14H2,1H3
InChIKeyOUDFDULXTBSTBY-UHFFFAOYSA-N
XLogP1.99
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
[4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine
CID 64764702
(5-fluoro-2-propan-2-ylsulfanylphenyl)methanamine
CID 63673498
3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 55148841
[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine
CID 64764838
1-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 147165648
3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54988129
2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile
CID 107701489
2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
CID 107700813
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1-methoxy-N-methylpropan-2-amine
CID 64769908
1-(2,4-difluorophenyl)propan-2-amine;hydrochloride
CID 155973682
2-(2-aminopropyl)-5-fluorophenol
CID 83695312

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile (CID 174514040) is 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile is CC(C#N)Cc1cc(F)ccc1CN.
What is the InChIKey of 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is OUDFDULXTBSTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2/c1-8(6-13)4-10-5-11(12)3-2-9(10)7-14/h2-3,5,8H,4,7,14H2,1H3.
What are the key properties of 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile?
3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 192.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 174514040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).