4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline

C14H19BrFN3O2 — CID 106641602

IUPAC4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESCCN(CC1CCCCN1)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrFN3O2/c1-2-18(9-10-5-3-4-6-17-10)13-8-12(16)11(15)7-14(13)19(20)21/h7-8,10,17H,2-6,9H2,1H3
InChIKeyOBQMKWIMLGQJSB-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.46
Rot. Bonds5

About 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline

4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline (PubChem CID 106641602) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
PubChem CID106641602
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC Name4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESCCN(CC1CCCCN1)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrFN3O2/c1-2-18(9-10-5-3-4-6-17-10)13-8-12(16)11(15)7-14(13)19(20)21/h7-8,10,17H,2-6,9H2,1H3
InChIKeyOBQMKWIMLGQJSB-UHFFFAOYSA-N
XLogP3.46
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.46
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-ethyl-3-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641710
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619089
N-ethyl-3-fluoro-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641770
N-ethyl-5-methyl-3-nitro-N-(piperidin-2-ylmethyl)pyridin-2-amine
CID 106641900
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
6-N-ethyl-3-nitro-6-N-(piperidin-2-ylmethyl)pyridine-2,6-diamine
CID 106641902
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
N-ethyl-3-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641910
N-ethyl-3-methoxy-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641581
5-methoxy-2-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619608

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline (CID 106641602) is 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline is CCN(CC1CCCCN1)c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline?
The InChIKey is OBQMKWIMLGQJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-2-18(9-10-5-3-4-6-17-10)13-8-12(16)11(15)7-14(13)19(20)21/h7-8,10,17H,2-6,9H2,1H3.
What are the key properties of 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline?
4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline has a molecular weight of 360.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline is sourced from PubChem (CID 106641602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).