(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C18H15ClF3N3O3 — CID 1321658

IUPAC(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15ClF3N3O3/c19-13-4-5-15(16(11-13)25(27)28)17(26)24-8-6-23(7-9-24)14-3-1-2-12(10-14)18(20,21)22/h1-5,10-11H,6-9H2
InChIKeyVAGBRHPGQDFTDH-UHFFFAOYSA-N
MW413.78 g/mol
LogP4.23
Rot. Bonds3

About (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 1321658) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID1321658
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15ClF3N3O3/c19-13-4-5-15(16(11-13)25(27)28)17(26)24-8-6-23(7-9-24)14-3-1-2-12(10-14)18(20,21)22/h1-5,10-11H,6-9H2
InChIKeyVAGBRHPGQDFTDH-UHFFFAOYSA-N
XLogP4.23
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 54.23
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

[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
(5-nitrothiophen-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 46489239
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31976775
3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 100607984
4-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 1321658) is (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is VAGBRHPGQDFTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c19-13-4-5-15(16(11-13)25(27)28)17(26)24-8-6-23(7-9-24)14-3-1-2-12(10-14)18(20,21)22/h1-5,10-11H,6-9H2.
What are the key properties of (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 413.78 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 1321658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).