2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C13H10F3N3O2 — CID 22235017

IUPAC2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)6-5-12(8-17,9-18)7-10-1-3-11(4-2-10)19(20)21/h1-4H,5-7H2
InChIKeyQMUKPMVSIKOJNH-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.51
Rot. Bonds5

About 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 22235017) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID22235017
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)6-5-12(8-17,9-18)7-10-1-3-11(4-2-10)19(20)21/h1-4H,5-7H2
InChIKeyQMUKPMVSIKOJNH-UHFFFAOYSA-N
XLogP3.51
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.51
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

2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 86612672
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825
2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 87697058
2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 134122734
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine
CID 175913187
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile
CID 58880265
potassium 2-(4-nitrophenyl)acetate
CID 15261201

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 22235017) is 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is QMUKPMVSIKOJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)6-5-12(8-17,9-18)7-10-1-3-11(4-2-10)19(20)21/h1-4H,5-7H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 297.24 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 22235017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).