4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

C10H8F4N2O — CID 170900456

IUPAC4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cc(N)c(F)cc1C#N)C(F)(F)F
InChIInChI=1S/C10H8F4N2O/c1-5(10(12,13)14)17-9-3-8(16)7(11)2-6(9)4-15/h2-3,5H,16H2,1H3/t5-/m0/s1
InChIKeyRAMRZMCTKQAIAJ-YFKPBYRVSA-N
MW248.18 g/mol
LogP2.61
Rot. Bonds2

About 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 170900456) has the molecular formula C10H8F4N2O and a molecular weight of 248.18 g/mol. Its IUPAC name is 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID170900456
Molecular FormulaC10H8F4N2O
Molecular Weight248.18 g/mol
Exact Mass248.06
IUPAC Name4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cc(N)c(F)cc1C#N)C(F)(F)F
InChIInChI=1S/C10H8F4N2O/c1-5(10(12,13)14)17-9-3-8(16)7(11)2-6(9)4-15/h2-3,5H,16H2,1H3/t5-/m0/s1
InChIKeyRAMRZMCTKQAIAJ-YFKPBYRVSA-N
XLogP2.61
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 52.61
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

5-amino-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carbonitrile
CID 66276281
2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
CID 19986362
2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 118479174
5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
CID 66277141
4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
CID 66274535
(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 129322807
4-amino-3-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 66276054
3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
CID 66277832
4-amino-2-propan-2-yloxybenzonitrile
CID 131557509
ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66277853
2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile
CID 107931379
2-amino-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 59320654

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 170900456) is 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is C[C@H](Oc1cc(N)c(F)cc1C#N)C(F)(F)F.
What is the InChIKey of 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is RAMRZMCTKQAIAJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H8F4N2O/c1-5(10(12,13)14)17-9-3-8(16)7(11)2-6(9)4-15/h2-3,5H,16H2,1H3/t5-/m0/s1.
What are the key properties of 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 248.18 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 170900456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).