(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C18H14F5N3O3 — CID 43008433

IUPAC(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H14F5N3O3/c19-12-2-1-3-13(20)16(12)17(27)25-8-6-24(7-9-25)14-5-4-11(18(21,22)23)10-15(14)26(28)29/h1-5,10H,6-9H2
InChIKeyRVIFKLGGKCNJMY-UHFFFAOYSA-N
MW415.32 g/mol
LogP3.85
Rot. Bonds3

About (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 43008433) has the molecular formula C18H14F5N3O3 and a molecular weight of 415.32 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID43008433
Molecular FormulaC18H14F5N3O3
Molecular Weight415.32 g/mol
Exact Mass415.10
IUPAC Name(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H14F5N3O3/c19-12-2-1-3-13(20)16(12)17(27)25-8-6-24(7-9-25)14-5-4-11(18(21,22)23)10-15(14)26(28)29/h1-5,10H,6-9H2
InChIKeyRVIFKLGGKCNJMY-UHFFFAOYSA-N
XLogP3.85
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.85
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-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133378838
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 22780684
2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2898617
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 17432572
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 60550718
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 43008433) is (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1c(F)cccc1F)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is RVIFKLGGKCNJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O3/c19-12-2-1-3-13(20)16(12)17(27)25-8-6-24(7-9-25)14-5-4-11(18(21,22)23)10-15(14)26(28)29/h1-5,10H,6-9H2.
What are the key properties of (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 415.32 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 43008433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).