(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone

C18H18FN3O3 — CID 10807301

IUPAC(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18FN3O3/c1-20-8-10-21(11-9-20)17-7-6-15(22(24)25)12-16(17)18(23)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeyXQBMLYCNMUFPEH-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.72
Rot. Bonds4

About (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone

(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone (PubChem CID 10807301) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
PubChem CID10807301
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18FN3O3/c1-20-8-10-21(11-9-20)17-7-6-15(22(24)25)12-16(17)18(23)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeyXQBMLYCNMUFPEH-UHFFFAOYSA-N
XLogP2.72
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine
CID 175327692
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
CID 170335545
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 2943337
4-fluoro-3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127046421
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone (CID 10807301) is (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone is CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
The InChIKey is XQBMLYCNMUFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-20-8-10-21(11-9-20)17-7-6-15(22(24)25)12-16(17)18(23)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone has a molecular weight of 343.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone is sourced from PubChem (CID 10807301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).