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

C16H17ClFN3O2 — CID 133314887

IUPAC4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
SMILESCN(C)Cc1cc(CNc2ccc(Cl)cc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C16H17ClFN3O2/c1-20(2)10-12-7-11(3-5-14(12)18)9-19-15-6-4-13(17)8-16(15)21(22)23/h3-8,19H,9-10H2,1-2H3
InChIKeyIYTZNSIPVSQUMY-UHFFFAOYSA-N
MW337.78 g/mol
LogP4.06
Rot. Bonds6

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

4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline (PubChem CID 133314887) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
PubChem CID133314887
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
SMILESCN(C)Cc1cc(CNc2ccc(Cl)cc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C16H17ClFN3O2/c1-20(2)10-12-7-11(3-5-14(12)18)9-19-15-6-4-13(17)8-16(15)21(22)23/h3-8,19H,9-10H2,1-2H3
InChIKeyIYTZNSIPVSQUMY-UHFFFAOYSA-N
XLogP4.06
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 54.06
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

4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
CID 133314865
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
CID 133411459
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile
CID 133411413
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
CID 114842015
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline (CID 133314887) is 4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline is CN(C)Cc1cc(CNc2ccc(Cl)cc2[N+](=O)[O-])ccc1F.
What is the InChIKey of 4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline?
The InChIKey is IYTZNSIPVSQUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-20(2)10-12-7-11(3-5-14(12)18)9-19-15-6-4-13(17)8-16(15)21(22)23/h3-8,19H,9-10H2,1-2H3.
What are the key properties of 4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline?
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline has a molecular weight of 337.78 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline is sourced from PubChem (CID 133314887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).