3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile

C10H6F4N2O3 — CID 103368387

IUPAC3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
SMILESN#CC(COc1ccc(F)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H6F4N2O3/c11-7-1-2-9(8(3-7)16(17)18)19-5-6(4-15)10(12,13)14/h1-3,6H,5H2
InChIKeyGBZVQCDQHKWXPR-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.81
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile

3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile (PubChem CID 103368387) has the molecular formula C10H6F4N2O3 and a molecular weight of 278.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
PubChem CID103368387
Molecular FormulaC10H6F4N2O3
Molecular Weight278.16 g/mol
Exact Mass278.03
IUPAC Name3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
SMILESN#CC(COc1ccc(F)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H6F4N2O3/c11-7-1-2-9(8(3-7)16(17)18)19-5-6(4-15)10(12,13)14/h1-3,6H,5H2
InChIKeyGBZVQCDQHKWXPR-UHFFFAOYSA-N
XLogP2.81
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
CID 103368358
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol
CID 109415795
ethyl 2-amino-3-(4-fluoro-2-nitrophenoxy)propanoate
CID 62368869
1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
CID 109415788
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 62368041
2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103371827
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
N-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile (CID 103368387) is 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile is N#CC(COc1ccc(F)cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile?
The InChIKey is GBZVQCDQHKWXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N2O3/c11-7-1-2-9(8(3-7)16(17)18)19-5-6(4-15)10(12,13)14/h1-3,6H,5H2.
What are the key properties of 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile has a molecular weight of 278.16 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile is sourced from PubChem (CID 103368387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).