N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide

C14H16BrClFN3 — CID 166943181

IUPACN'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide
SMILESC=N/C(Br)=N\N1CCCCC(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C14H16BrClFN3/c1-18-14(15)19-20-5-3-2-4-10(9-20)11-6-12(16)8-13(17)7-11/h6-8,10H,1-5,9H2/b19-14-
InChIKeyIQIBLNKMNMFKGH-RGEXLXHISA-N
MW360.66 g/mol
LogP4.42
Rot. Bonds2

About N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide

N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide (PubChem CID 166943181) has the molecular formula C14H16BrClFN3 and a molecular weight of 360.66 g/mol. Its IUPAC name is N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide.

Molecular Properties

Compound NameN'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide
PubChem CID166943181
Molecular FormulaC14H16BrClFN3
Molecular Weight360.66 g/mol
Exact Mass359.02
IUPAC NameN'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide
SMILESC=N/C(Br)=N\N1CCCCC(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C14H16BrClFN3/c1-18-14(15)19-20-5-3-2-4-10(9-20)11-6-12(16)8-13(17)7-11/h6-8,10H,1-5,9H2/b19-14-
InChIKeyIQIBLNKMNMFKGH-RGEXLXHISA-N
XLogP4.42
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide?
The IUPAC name of N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide (CID 166943181) is N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide.
What is the SMILES notation for N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide?
The canonical SMILES for N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide is C=N/C(Br)=N\N1CCCCC(c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide?
The InChIKey is IQIBLNKMNMFKGH-RGEXLXHISA-N. The full InChI is InChI=1S/C14H16BrClFN3/c1-18-14(15)19-20-5-3-2-4-10(9-20)11-6-12(16)8-13(17)7-11/h6-8,10H,1-5,9H2/b19-14-.
What are the key properties of N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide?
N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide has a molecular weight of 360.66 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-chloro-5-fluorophenyl)azepan-1-yl]-N-methylidenecarbamimidoyl bromide is sourced from PubChem (CID 166943181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).