N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine

C15H23BrFN — CID 106023088

IUPACN-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine
SMILESCCCCC(CCC)NCc1ccc(F)cc1Br
InChIInChI=1S/C15H23BrFN/c1-3-5-7-14(6-4-2)18-11-12-8-9-13(17)10-15(12)16/h8-10,14,18H,3-7,11H2,1-2H3
InChIKeyZMCNJCICWOLHPE-UHFFFAOYSA-N
MW316.26 g/mol
LogP5.04
Rot. Bonds8

About N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine

N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine (PubChem CID 106023088) has the molecular formula C15H23BrFN and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine
PubChem CID106023088
Molecular FormulaC15H23BrFN
Molecular Weight316.26 g/mol
Exact Mass315.10
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine
SMILESCCCCC(CCC)NCc1ccc(F)cc1Br
InChIInChI=1S/C15H23BrFN/c1-3-5-7-14(6-4-2)18-11-12-8-9-13(17)10-15(12)16/h8-10,14,18H,3-7,11H2,1-2H3
InChIKeyZMCNJCICWOLHPE-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.26
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
CID 63452545
3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid
CID 106019961
1-(2-bromo-4-fluorophenyl)-N-ethylhexan-3-amine
CID 60996816
N-[(4-fluorophenyl)methyl]octan-4-amine
CID 114138071
1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine
CID 115843240
N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine
CID 114138050
N-[(2-bromo-5-methoxyphenyl)methyl]octan-4-amine
CID 106023506
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
N-[(3,5-difluorophenyl)methyl]octan-4-amine
CID 106023055
3-[(2-bromo-4-fluorophenyl)methylamino]butan-1-ol
CID 81421994
N-[(2,5-difluorophenyl)methyl]hexan-3-amine
CID 62119463
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348351

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine (CID 106023088) is N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine is CCCCC(CCC)NCc1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine?
The InChIKey is ZMCNJCICWOLHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN/c1-3-5-7-14(6-4-2)18-11-12-8-9-13(17)10-15(12)16/h8-10,14,18H,3-7,11H2,1-2H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine?
N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine has a molecular weight of 316.26 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine is sourced from PubChem (CID 106023088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).