3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline

C14H12ClFN2O2 — CID 115980233

IUPAC3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(F)cc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C14H12ClFN2O2/c1-9-2-3-12(7-14(9)15)17-8-10-4-11(16)6-13(5-10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyRCQKOWBLZPKPTG-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.31
Rot. Bonds4

About 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline

3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline (PubChem CID 115980233) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
PubChem CID115980233
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(F)cc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C14H12ClFN2O2/c1-9-2-3-12(7-14(9)15)17-8-10-4-11(16)6-13(5-10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyRCQKOWBLZPKPTG-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-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 115980258
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107788816
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline (CID 115980233) is 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline is Cc1ccc(NCc2cc(F)cc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is RCQKOWBLZPKPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-9-2-3-12(7-14(9)15)17-8-10-4-11(16)6-13(5-10)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline?
3-chloro-N-[(3-fluoro-5-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 3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 115980233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).