N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline

C15H14ClFN2O2 — CID 63445324

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
SMILESCCc1ccc(NCc2ccc(Cl)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O2/c1-2-11-4-5-12(8-15(11)19(20)21)18-9-10-3-6-13(16)14(17)7-10/h3-8,18H,2,9H2,1H3
InChIKeyFDRYZUKSCHPUSP-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.56
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline

N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline (PubChem CID 63445324) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
PubChem CID63445324
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
SMILESCCc1ccc(NCc2ccc(Cl)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O2/c1-2-11-4-5-12(8-15(11)19(20)21)18-9-10-3-6-13(16)14(17)7-10/h3-8,18H,2,9H2,1H3
InChIKeyFDRYZUKSCHPUSP-UHFFFAOYSA-N
XLogP4.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline
CID 105401310
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 55109940
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
CID 63204548
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81305265
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline (CID 63445324) is N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline is CCc1ccc(NCc2ccc(Cl)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline?
The InChIKey is FDRYZUKSCHPUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-2-11-4-5-12(8-15(11)19(20)21)18-9-10-3-6-13(16)14(17)7-10/h3-8,18H,2,9H2,1H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline?
N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline has a molecular weight of 308.74 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline is sourced from PubChem (CID 63445324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).