5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline

C13H18FN3O2 — CID 106642153

IUPAC5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESCN(CC1CCCCN1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O2/c1-16(9-11-4-2-3-7-15-11)13-8-10(14)5-6-12(13)17(18)19/h5-6,8,11,15H,2-4,7,9H2,1H3
InChIKeyXQIFXDDRJWNWEB-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.31
Rot. Bonds4

About 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline

5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline (PubChem CID 106642153) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
PubChem CID106642153
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESCN(CC1CCCCN1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O2/c1-16(9-11-4-2-3-7-15-11)13-8-10(14)5-6-12(13)17(18)19/h5-6,8,11,15H,2-4,7,9H2,1H3
InChIKeyXQIFXDDRJWNWEB-UHFFFAOYSA-N
XLogP2.31
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.31
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

N-cyclopropyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641136
N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106614171
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 62378347
N-[(5-fluoro-2-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 104979143
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
4-fluoro-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79535891
N,4-dimethyl-5-nitro-N-(piperidin-2-ylmethyl)pyridin-2-amine
CID 106642055
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745
N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 90383171
3-fluoro-4-[methyl(piperidin-2-ylmethyl)amino]benzenesulfonamide
CID 106642160

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline?
The IUPAC name of 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline (CID 106642153) is 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline.
What is the SMILES notation for 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline?
The canonical SMILES for 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline is CN(CC1CCCCN1)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline?
The InChIKey is XQIFXDDRJWNWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-16(9-11-4-2-3-7-15-11)13-8-10(14)5-6-12(13)17(18)19/h5-6,8,11,15H,2-4,7,9H2,1H3.
What are the key properties of 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline?
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline has a molecular weight of 267.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline is sourced from PubChem (CID 106642153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).