4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline

C14H7F5N2O2 — CID 173249376

IUPAC4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline
SMILESO=[N+]([O-])c1ccc(NC=Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H7F5N2O2/c15-10-9(11(16)13(18)14(19)12(10)17)5-6-20-7-1-3-8(4-2-7)21(22)23/h1-6,20H
InChIKeyPKWDVDXOVSXPEG-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.37
Rot. Bonds4

About 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline

4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline (PubChem CID 173249376) has the molecular formula C14H7F5N2O2 and a molecular weight of 330.21 g/mol. Its IUPAC name is 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline
PubChem CID173249376
Molecular FormulaC14H7F5N2O2
Molecular Weight330.21 g/mol
Exact Mass330.04
IUPAC Name4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline
SMILESO=[N+]([O-])c1ccc(NC=Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H7F5N2O2/c15-10-9(11(16)13(18)14(19)12(10)17)5-6-20-7-1-3-8(4-2-7)21(22)23/h1-6,20H
InChIKeyPKWDVDXOVSXPEG-UHFFFAOYSA-N
XLogP4.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene
CID 73129158
3-(4-nitroanilino)prop-2-enal
CID 71415943
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
N-bromo-4-nitroaniline
CID 54285277
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
CID 102030733
CID 59711141
CID 59711141
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-4-nitrobenzenesulfonamide
CID 122402800
4-nitro-N-[(Z)-2,2,2-trifluoroethylideneamino]aniline
CID 70056050

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline?
The IUPAC name of 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline (CID 173249376) is 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline.
What is the SMILES notation for 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline?
The canonical SMILES for 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline is O=[N+]([O-])c1ccc(NC=Cc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline?
The InChIKey is PKWDVDXOVSXPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5N2O2/c15-10-9(11(16)13(18)14(19)12(10)17)5-6-20-7-1-3-8(4-2-7)21(22)23/h1-6,20H.
What are the key properties of 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline?
4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline has a molecular weight of 330.21 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline is sourced from PubChem (CID 173249376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).