2-[amino-(3-fluorophenyl)methyl]butanenitrile

C11H13FN2 — CID 116946249

IUPAC2-[amino-(3-fluorophenyl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1cccc(F)c1
InChIInChI=1S/C11H13FN2/c1-2-8(7-13)11(14)9-4-3-5-10(12)6-9/h3-6,8,11H,2,14H2,1H3
InChIKeyMVHOXNHCDVJNIJ-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.38
Rot. Bonds3

About 2-[amino-(3-fluorophenyl)methyl]butanenitrile

2-[amino-(3-fluorophenyl)methyl]butanenitrile (PubChem CID 116946249) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-[amino-(3-fluorophenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[amino-(3-fluorophenyl)methyl]butanenitrile
PubChem CID116946249
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name2-[amino-(3-fluorophenyl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1cccc(F)c1
InChIInChI=1S/C11H13FN2/c1-2-8(7-13)11(14)9-4-3-5-10(12)6-9/h3-6,8,11H,2,14H2,1H3
InChIKeyMVHOXNHCDVJNIJ-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(3-fluorophenyl)butan-2-ol
CID 131021466
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
2,2-difluoro-1-(3-fluorophenyl)ethanamine
CID 79002278
2-[amino-(4-butan-2-ylphenyl)methyl]butanenitrile
CID 116946153
(1S)-2,2-difluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171245936
1,1-bis(3-fluorophenyl)pentan-3-amine
CID 22708360
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
CID 115530025
(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002
2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116946160
2-(3-fluorophenyl)-2-hydroxyacetonitrile
CID 18364031
1-(1-bromopropyl)-3-fluorobenzene
CID 70101936
1-(3-fluorophenyl)butan-1-amine;hydrochloride
CID 86262882

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-fluorophenyl)methyl]butanenitrile?
The IUPAC name of 2-[amino-(3-fluorophenyl)methyl]butanenitrile (CID 116946249) is 2-[amino-(3-fluorophenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[amino-(3-fluorophenyl)methyl]butanenitrile?
The canonical SMILES for 2-[amino-(3-fluorophenyl)methyl]butanenitrile is CCC(C#N)C(N)c1cccc(F)c1.
What is the InChIKey of 2-[amino-(3-fluorophenyl)methyl]butanenitrile?
The InChIKey is MVHOXNHCDVJNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2/c1-2-8(7-13)11(14)9-4-3-5-10(12)6-9/h3-6,8,11H,2,14H2,1H3.
What are the key properties of 2-[amino-(3-fluorophenyl)methyl]butanenitrile?
2-[amino-(3-fluorophenyl)methyl]butanenitrile has a molecular weight of 192.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-fluorophenyl)methyl]butanenitrile is sourced from PubChem (CID 116946249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).