N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline

C14H12ClFN2O3 — CID 114452472

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-7-12(18(19)20)2-3-13(14)17-8-9-4-10(15)6-11(16)5-9/h2-7,17H,8H2,1H3
InChIKeyWFHPWVZKHSWLTH-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.01
Rot. Bonds5

About N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline

N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline (PubChem CID 114452472) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline
PubChem CID114452472
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-7-12(18(19)20)2-3-13(14)17-8-9-4-10(15)6-11(16)5-9/h2-7,17H,8H2,1H3
InChIKeyWFHPWVZKHSWLTH-UHFFFAOYSA-N
XLogP4.01
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 54.01
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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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
CID 66398107
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
2-(4-chloro-2-fluoroanilino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4786705
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline (CID 114452472) is N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1NCc1cc(F)cc(Cl)c1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline?
The InChIKey is WFHPWVZKHSWLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-21-14-7-12(18(19)20)2-3-13(14)17-8-9-4-10(15)6-11(16)5-9/h2-7,17H,8H2,1H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline?
N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline has a molecular weight of 310.71 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline is sourced from PubChem (CID 114452472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).