3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile

C10H7F4N3O2 — CID 106293770

IUPAC3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
SMILESN#Cc1ccc(NCC(F)(F)C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7F4N3O2/c11-9(12)10(13,14)5-16-7-2-1-6(4-15)3-8(7)17(18)19/h1-3,9,16H,5H2
InChIKeyCLKLFABSHNGSRP-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.78
Rot. Bonds5

About 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile

3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile (PubChem CID 106293770) has the molecular formula C10H7F4N3O2 and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
PubChem CID106293770
Molecular FormulaC10H7F4N3O2
Molecular Weight277.18 g/mol
Exact Mass277.05
IUPAC Name3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
SMILESN#Cc1ccc(NCC(F)(F)C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7F4N3O2/c11-9(12)10(13,14)5-16-7-2-1-6(4-15)3-8(7)17(18)19/h1-3,9,16H,5H2
InChIKeyCLKLFABSHNGSRP-UHFFFAOYSA-N
XLogP2.78
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.78
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile
CID 66179996
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 114169063
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile (CID 106293770) is 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile is N#Cc1ccc(NCC(F)(F)C(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
The InChIKey is CLKLFABSHNGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3O2/c11-9(12)10(13,14)5-16-7-2-1-6(4-15)3-8(7)17(18)19/h1-3,9,16H,5H2.
What are the key properties of 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile has a molecular weight of 277.18 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile is sourced from PubChem (CID 106293770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).