N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine

C14H19BrFN3O2 — CID 116739573

IUPACN-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19BrFN3O2/c1-2-17-9-10-3-5-18(6-4-10)13-7-11(15)12(16)8-14(13)19(20)21/h7-8,10,17H,2-6,9H2,1H3
InChIKeyJIKYLRCBVSOZRZ-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.32
Rot. Bonds5

About N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine

N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine (PubChem CID 116739573) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
PubChem CID116739573
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC NameN-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19BrFN3O2/c1-2-17-9-10-3-5-18(6-4-10)13-7-11(15)12(16)8-14(13)19(20)21/h7-8,10,17H,2-6,9H2,1H3
InChIKeyJIKYLRCBVSOZRZ-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine
CID 137377188
8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 116736719
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine (CID 116739573) is N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine?
The InChIKey is JIKYLRCBVSOZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-2-17-9-10-3-5-18(6-4-10)13-7-11(15)12(16)8-14(13)19(20)21/h7-8,10,17H,2-6,9H2,1H3.
What are the key properties of N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine?
N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine has a molecular weight of 360.23 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 116739573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).