3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline

C13H18FN3O2 — CID 106642828

IUPAC3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCN(CC1CCCNC1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18FN3O2/c1-16(9-10-3-2-4-15-8-10)12-5-11(14)6-13(7-12)17(18)19/h5-7,10,15H,2-4,8-9H2,1H3
InChIKeyBYXJPAKJMJKGHH-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.17
Rot. Bonds4

About 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline

3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline (PubChem CID 106642828) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
PubChem CID106642828
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCN(CC1CCCNC1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18FN3O2/c1-16(9-10-3-2-4-15-8-10)12-5-11(14)6-13(7-12)17(18)19/h5-7,10,15H,2-4,8-9H2,1H3
InChIKeyBYXJPAKJMJKGHH-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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

3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline
CID 80748341
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine
CID 55205151
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol
CID 117388704
N-(cyclopentylmethyl)-3-hydrazinyl-N-methyl-5-nitroaniline
CID 80910026
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
N-methyl-3-nitro-N-[[(3R)-piperidin-3-yl]methyl]pyridin-2-amine
CID 97164455

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline (CID 106642828) is 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline is CN(CC1CCCNC1)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is BYXJPAKJMJKGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-16(9-10-3-2-4-15-8-10)12-5-11(14)6-13(7-12)17(18)19/h5-7,10,15H,2-4,8-9H2,1H3.
What are the key properties of 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline?
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 267.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 106642828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).