(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile

C12H15FN2O — CID 129322807

IUPAC(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile
SMILESC[C@H](Oc1cc(F)ccc1N)C(C)(C)C#N
InChIInChI=1S/C12H15FN2O/c1-8(12(2,3)7-14)16-11-6-9(13)4-5-10(11)15/h4-6,8H,15H2,1-3H3/t8-/m0/s1
InChIKeyTWRVTHTYYJHALV-QMMMGPOBSA-N
MW222.26 g/mol
LogP2.72
Rot. Bonds3

About (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile

(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 129322807) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile
PubChem CID129322807
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile
SMILESC[C@H](Oc1cc(F)ccc1N)C(C)(C)C#N
InChIInChI=1S/C12H15FN2O/c1-8(12(2,3)7-14)16-11-6-9(13)4-5-10(11)15/h4-6,8H,15H2,1-3H3/t8-/m0/s1
InChIKeyTWRVTHTYYJHALV-QMMMGPOBSA-N
XLogP2.72
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-difluoropropan-2-yloxy)-4-fluoroaniline
CID 58413286
(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one
CID 153210712
4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
CID 66274535
2-amino-4-(2,4-difluorophenoxy)-2-methylpentanenitrile
CID 64727389
2-(2-amino-5-fluorophenoxy)propane-1,3-diol
CID 117095564
2-(2-amino-5-fluorophenoxy)butanoic acid
CID 64669488
2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline
CID 125499554
2-(2-amino-2-methylpropoxy)-4-fluoroaniline
CID 117095575
4-fluoro-2-(2-methylbutan-2-yloxy)aniline
CID 62377670
(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluoro-5-(trifluoromethyl)hexan-3-one
CID 162053244
3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile
CID 116940397
1-(2-amino-5-fluorophenoxy)-2-methylpropan-2-ol
CID 67395856

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile (CID 129322807) is (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile is C[C@H](Oc1cc(F)ccc1N)C(C)(C)C#N.
What is the InChIKey of (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is TWRVTHTYYJHALV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-8(12(2,3)7-14)16-11-6-9(13)4-5-10(11)15/h4-6,8H,15H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile?
(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 222.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 129322807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).