2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline

C14H12ClFN2O2 — CID 43443603

IUPAC2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(F)ccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c1-9-2-4-13(12(15)6-9)17-8-10-7-11(16)3-5-14(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyXAQOSHBKPPLZMP-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.31
Rot. Bonds4

About 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline

2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline (PubChem CID 43443603) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
PubChem CID43443603
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(F)ccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c1-9-2-4-13(12(15)6-9)17-8-10-7-11(16)3-5-14(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyXAQOSHBKPPLZMP-UHFFFAOYSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 54.31
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

N-[(5-fluoro-2-nitrophenyl)methyl]-2-methoxy-5-methylaniline
CID 43443545
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
N-[(5-fluoro-2-nitrophenyl)methyl]-2-iodoaniline
CID 43443611
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline
CID 107630959
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 62105041
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309
N-(2-chloro-4-methylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690934
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
2-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841500
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline (CID 43443603) is 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline is Cc1ccc(NCc2cc(F)ccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is XAQOSHBKPPLZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-9-2-4-13(12(15)6-9)17-8-10-7-11(16)3-5-14(10)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline?
2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 294.71 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 43443603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).