3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline

C13H18FN3O2 — CID 80748341

IUPAC3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline
SMILESCN1CCC(CN(C)c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18FN3O2/c1-15-4-3-10(8-15)9-16(2)12-5-11(14)6-13(7-12)17(18)19/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyXRKCHXZPRCNUHN-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.12
Rot. Bonds4

About 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline

3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline (PubChem CID 80748341) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline
PubChem CID80748341
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline
SMILESCN1CCC(CN(C)c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18FN3O2/c1-15-4-3-10(8-15)9-16(2)12-5-11(14)6-13(7-12)17(18)19/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyXRKCHXZPRCNUHN-UHFFFAOYSA-N
XLogP2.12
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
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

3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline
CID 55172215
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
3-(2-aminoethyl)-5-fluoro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 106532442
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
3-N,5-dimethyl-3-N-[(1-methylpyrrolidin-3-yl)methyl]benzene-1,3-diamine
CID 112647771
N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
CID 173013327
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline?
The IUPAC name of 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline (CID 80748341) is 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline is CN1CCC(CN(C)c2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline?
The InChIKey is XRKCHXZPRCNUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-15-4-3-10(8-15)9-16(2)12-5-11(14)6-13(7-12)17(18)19/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline?
3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline has a molecular weight of 267.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 80748341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).