4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile

C20H19F3N4O2 — CID 133478681

IUPAC4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)17-5-2-15(3-6-17)14-25-8-1-9-26(11-10-25)19-12-16(13-24)4-7-18(19)27(28)29/h2-7,12H,1,8-11,14H2
InChIKeyFCZMQDHAFQSDJH-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.20
Rot. Bonds4

About 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile

4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 133478681) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID133478681
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)17-5-2-15(3-6-17)14-25-8-1-9-26(11-10-25)19-12-16(13-24)4-7-18(19)27(28)29/h2-7,12H,1,8-11,14H2
InChIKeyFCZMQDHAFQSDJH-UHFFFAOYSA-N
XLogP4.20
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile
CID 133478136
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 39772326
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile (CID 133478681) is 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is FCZMQDHAFQSDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)17-5-2-15(3-6-17)14-25-8-1-9-26(11-10-25)19-12-16(13-24)4-7-18(19)27(28)29/h2-7,12H,1,8-11,14H2.
What are the key properties of 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile?
4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 404.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 133478681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).