2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline

C15H14ClFN2O2 — CID 28964494

IUPAC2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
SMILESCN(Cc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C15H14ClFN2O2/c1-18(10-11-3-2-4-13(17)7-11)15-6-5-14(19(20)21)8-12(15)9-16/h2-8H,9-10H2,1H3
InChIKeyKGUJLGDWMUOJCN-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.11
Rot. Bonds5

About 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline

2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline (PubChem CID 28964494) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
PubChem CID28964494
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
SMILESCN(Cc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C15H14ClFN2O2/c1-18(10-11-3-2-4-13(17)7-11)15-6-5-14(19(20)21)8-12(15)9-16/h2-8H,9-10H2,1H3
InChIKeyKGUJLGDWMUOJCN-UHFFFAOYSA-N
XLogP4.11
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

[2-[(3-fluorophenyl)methyl-methylamino]-5-nitrophenyl]methanol
CID 28963677
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 63540677
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
2-(chloromethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 63540837
2-(aminomethyl)-4-fluoro-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 43313878
N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113670
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 107080346
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
2-(chloromethyl)-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 43563584
4-amino-3-[(3-fluorophenyl)methyl-methylamino]benzenesulfonamide
CID 82900035

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline?
The IUPAC name of 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline (CID 28964494) is 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline?
The canonical SMILES for 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline is CN(Cc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline?
The InChIKey is KGUJLGDWMUOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-18(10-11-3-2-4-13(17)7-11)15-6-5-14(19(20)21)8-12(15)9-16/h2-8H,9-10H2,1H3.
What are the key properties of 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline?
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline has a molecular weight of 308.74 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline is sourced from PubChem (CID 28964494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).