1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine

C19H22FN3O3 — CID 9436054

IUPAC1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(F)cc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H22FN3O3/c1-26-19-7-4-17(20)12-16(19)14-22-10-8-21(9-11-22)13-15-2-5-18(6-3-15)23(24)25/h2-7,12H,8-11,13-14H2,1H3
InChIKeyDXNSSAHDSCJJNH-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.06
Rot. Bonds6

About 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 9436054) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID9436054
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(F)cc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H22FN3O3/c1-26-19-7-4-17(20)12-16(19)14-22-10-8-21(9-11-22)13-15-2-5-18(6-3-15)23(24)25/h2-7,12H,8-11,13-14H2,1H3
InChIKeyDXNSSAHDSCJJNH-UHFFFAOYSA-N
XLogP3.06
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.06
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

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine
CID 112839729
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1126262
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
methyl 5-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 9436318
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
N,N-diethyl-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 32698290
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride
CID 67730447

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (CID 9436054) is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is COc1ccc(F)cc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is DXNSSAHDSCJJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-26-19-7-4-17(20)12-16(19)14-22-10-8-21(9-11-22)13-15-2-5-18(6-3-15)23(24)25/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 359.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 9436054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).