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

C17H19F2N3O3 — CID 133411347

IUPACN-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCc2ccc(CN(C)C)c(F)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H19F2N3O3/c1-21(2)10-12-5-4-11(6-13(12)18)9-20-15-8-17(25-3)14(19)7-16(15)22(23)24/h4-8,20H,9-10H2,1-3H3
InChIKeyLJTXPHGRPMZHPF-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.56
Rot. Bonds7

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

N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline (PubChem CID 133411347) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
PubChem CID133411347
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC NameN-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCc2ccc(CN(C)C)c(F)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H19F2N3O3/c1-21(2)10-12-5-4-11(6-13(12)18)9-20-15-8-17(25-3)14(19)7-16(15)22(23)24/h4-8,20H,9-10H2,1-3H3
InChIKeyLJTXPHGRPMZHPF-UHFFFAOYSA-N
XLogP3.56
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
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-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
CID 133374218
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline
CID 133374159
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The IUPAC name of N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline (CID 133411347) is N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline is COc1cc(NCc2ccc(CN(C)C)c(F)c2)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The InChIKey is LJTXPHGRPMZHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-21(2)10-12-5-4-11(6-13(12)18)9-20-15-8-17(25-3)14(19)7-16(15)22(23)24/h4-8,20H,9-10H2,1-3H3.
What are the key properties of N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline has a molecular weight of 351.35 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline is sourced from PubChem (CID 133411347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).