(3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile

C11H13FN2 — CID 130658086

IUPAC(3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile
SMILESCCc1ccc(F)cc1[C@@H](N)CC#N
InChIInChI=1S/C11H13FN2/c1-2-8-3-4-9(12)7-10(8)11(14)5-6-13/h3-4,7,11H,2,5,14H2,1H3/t11-/m0/s1
InChIKeyFJIKUFJOAIFPES-NSHDSACASA-N
MW192.24 g/mol
LogP2.30
Rot. Bonds3

About (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile

(3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile (PubChem CID 130658086) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile
PubChem CID130658086
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name(3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile
SMILESCCc1ccc(F)cc1[C@@H](N)CC#N
InChIInChI=1S/C11H13FN2/c1-2-8-3-4-9(12)7-10(8)11(14)5-6-13/h3-4,7,11H,2,5,14H2,1H3/t11-/m0/s1
InChIKeyFJIKUFJOAIFPES-NSHDSACASA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
1-(2-ethyl-5-fluorophenyl)butan-1-amine
CID 55268868
(1S)-1-(2-ethyl-5-fluorophenyl)ethanamine
CID 130619359
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propanenitrile;hydrochloride
CID 162344714
(3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanenitrile
CID 131196533
1-(2-ethyl-5-fluorophenyl)-2-methoxyethanamine
CID 55273260
(R)-cyclopropyl-(2-ethyl-5-fluorophenyl)methanamine
CID 131122532
(3S)-3-amino-3-(2-ethylfuran-3-yl)propanenitrile
CID 55292744
3-(1,2-diaminoethyl)-4-ethylbenzonitrile
CID 130062223
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
CID 63369266
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile (CID 130658086) is (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile is CCc1ccc(F)cc1[C@@H](N)CC#N.
What is the InChIKey of (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile?
The InChIKey is FJIKUFJOAIFPES-NSHDSACASA-N. The full InChI is InChI=1S/C11H13FN2/c1-2-8-3-4-9(12)7-10(8)11(14)5-6-13/h3-4,7,11H,2,5,14H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile?
(3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile has a molecular weight of 192.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile is sourced from PubChem (CID 130658086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).