1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine

C15H14ClFN2O3 — CID 71294751

IUPAC1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)cc1-c1cc(OC)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H14ClFN2O3/c1-18-8-9-3-4-10(17)5-11(9)12-6-15(22-2)14(19(20)21)7-13(12)16/h3-7,18H,8H2,1-2H3
InChIKeyDXWRMTCKVLBBID-UHFFFAOYSA-N
MW324.74 g/mol
LogP3.78
Rot. Bonds5

About 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine

1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine (PubChem CID 71294751) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine
PubChem CID71294751
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Name1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)cc1-c1cc(OC)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H14ClFN2O3/c1-18-8-9-3-4-10(17)5-11(9)12-6-15(22-2)14(19(20)21)7-13(12)16/h3-7,18H,8H2,1-2H3
InChIKeyDXWRMTCKVLBBID-UHFFFAOYSA-N
XLogP3.78
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 53.78
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine (CID 71294751) is 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine is CNCc1ccc(F)cc1-c1cc(OC)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine?
The InChIKey is DXWRMTCKVLBBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-18-8-9-3-4-10(17)5-11(9)12-6-15(22-2)14(19(20)21)7-13(12)16/h3-7,18H,8H2,1-2H3.
What are the key properties of 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine?
1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine has a molecular weight of 324.74 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-5-methoxy-4-nitrophenyl)-4-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 71294751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).