N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine

C15H23BrFN — CID 55191408

IUPACN-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(F)ccc1Br
InChIInChI=1S/C15H23BrFN/c1-2-3-4-5-6-7-10-18-12-13-11-14(17)8-9-15(13)16/h8-9,11,18H,2-7,10,12H2,1H3
InChIKeyKURIPHGCQRZBDL-UHFFFAOYSA-N
MW316.26 g/mol
LogP5.04
Rot. Bonds9

About N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine

N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine (PubChem CID 55191408) has the molecular formula C15H23BrFN and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
PubChem CID55191408
Molecular FormulaC15H23BrFN
Molecular Weight316.26 g/mol
Exact Mass315.10
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(F)ccc1Br
InChIInChI=1S/C15H23BrFN/c1-2-3-4-5-6-7-10-18-12-13-11-14(17)8-9-15(13)16/h8-9,11,18H,2-7,10,12H2,1H3
InChIKeyKURIPHGCQRZBDL-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
CID 63452545
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine (CID 55191408) is N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine is CCCCCCCCNCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine?
The InChIKey is KURIPHGCQRZBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN/c1-2-3-4-5-6-7-10-18-12-13-11-14(17)8-9-15(13)16/h8-9,11,18H,2-7,10,12H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine?
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine has a molecular weight of 316.26 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine is sourced from PubChem (CID 55191408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).