5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine

C13H17BrClFN2 — CID 114047951

IUPAC5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine
SMILESFc1cc(Br)cnc1NCC1(CCl)CCCCC1
InChIInChI=1S/C13H17BrClFN2/c14-10-6-11(16)12(17-7-10)18-9-13(8-15)4-2-1-3-5-13/h6-7H,1-5,8-9H2,(H,17,18)
InChIKeyJSHQWPAZWKGVEI-UHFFFAOYSA-N
MW335.65 g/mol
LogP4.58
Rot. Bonds4

About 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine

5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine (PubChem CID 114047951) has the molecular formula C13H17BrClFN2 and a molecular weight of 335.65 g/mol. Its IUPAC name is 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine
PubChem CID114047951
Molecular FormulaC13H17BrClFN2
Molecular Weight335.65 g/mol
Exact Mass334.02
IUPAC Name5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine
SMILESFc1cc(Br)cnc1NCC1(CCl)CCCCC1
InChIInChI=1S/C13H17BrClFN2/c14-10-6-11(16)12(17-7-10)18-9-13(8-15)4-2-1-3-5-13/h6-7H,1-5,8-9H2,(H,17,18)
InChIKeyJSHQWPAZWKGVEI-UHFFFAOYSA-N
XLogP4.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.65
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]pyridin-2-amine
CID 115363614
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine
CID 104606755
N-[[1-(aminomethyl)cyclohexyl]methyl]-5-bromo-3-methylpyridin-2-amine
CID 113360041
1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol
CID 104924128
1-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
CID 79728355
N-[[1-(aminomethyl)cyclohexyl]methyl]-3-bromo-5-chloropyridin-2-amine
CID 114838734
N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluoropyridin-2-amine
CID 115455727
5-bromo-N-(2-cyclohexylethyl)-3-fluoropyridin-2-amine
CID 114046501
[1-[[(3-bromo-5-chloro-2-pyridinyl)amino]methyl]cyclopentyl]methanol
CID 114836032
5-bromo-N-(2,2-difluoroethyl)-3-fluoropyridin-2-amine
CID 104924591
N-(5-bromo-3-fluoro-2-pyridinyl)-N',N'-dimethylethane-1,2-diamine
CID 104923678
5-bromo-N-cyclohexyl-3-fluoropyridin-2-amine
CID 104923658

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine?
The IUPAC name of 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine (CID 114047951) is 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine is Fc1cc(Br)cnc1NCC1(CCl)CCCCC1.
What is the InChIKey of 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine?
The InChIKey is JSHQWPAZWKGVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClFN2/c14-10-6-11(16)12(17-7-10)18-9-13(8-15)4-2-1-3-5-13/h6-7H,1-5,8-9H2,(H,17,18).
What are the key properties of 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine?
5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine has a molecular weight of 335.65 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 114047951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).