N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline

C15H20FN3O2 — CID 106643724

IUPACN-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)ccc1N(CC1CCCNC1)C1CC1
InChIInChI=1S/C15H20FN3O2/c16-12-3-6-14(15(8-12)19(20)21)18(13-4-5-13)10-11-2-1-7-17-9-11/h3,6,8,11,13,17H,1-2,4-5,7,9-10H2
InChIKeyXHYAWGNDRLBGRL-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.70
Rot. Bonds5

About N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline

N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline (PubChem CID 106643724) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound NameN-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline
PubChem CID106643724
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC NameN-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)ccc1N(CC1CCCNC1)C1CC1
InChIInChI=1S/C15H20FN3O2/c16-12-3-6-14(15(8-12)19(20)21)18(13-4-5-13)10-11-2-1-7-17-9-11/h3,6,8,11,13,17H,1-2,4-5,7,9-10H2
InChIKeyXHYAWGNDRLBGRL-UHFFFAOYSA-N
XLogP2.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.70
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-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 106643758
N-cyclopropyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641136
4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642746
N-ethyl-N-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 63636312
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
CID 64520389
4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
CID 67227930
N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643390
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol
CID 107699302
5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643084

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline (CID 106643724) is N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline is O=[N+]([O-])c1cc(F)ccc1N(CC1CCCNC1)C1CC1.
What is the InChIKey of N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is XHYAWGNDRLBGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c16-12-3-6-14(15(8-12)19(20)21)18(13-4-5-13)10-11-2-1-7-17-9-11/h3,6,8,11,13,17H,1-2,4-5,7,9-10H2.
What are the key properties of N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline?
N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 293.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 106643724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).