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

C15H23BrFN — CID 43220783

IUPACN-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFN/c1-3-4-5-6-7-12(2)18-11-13-8-9-14(16)10-15(13)17/h8-10,12,18H,3-7,11H2,1-2H3
InChIKeySHDYVCICFGZOFW-UHFFFAOYSA-N
MW316.26 g/mol
LogP5.04
Rot. Bonds8

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

N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine (PubChem CID 43220783) has the molecular formula C15H23BrFN and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine
PubChem CID43220783
Molecular FormulaC15H23BrFN
Molecular Weight316.26 g/mol
Exact Mass315.10
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFN/c1-3-4-5-6-7-12(2)18-11-13-8-9-14(16)10-15(13)17/h8-10,12,18H,3-7,11H2,1-2H3
InChIKeySHDYVCICFGZOFW-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

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]nonan-2-amine
CID 63455979
5-bromo-2-[(heptan-2-ylamino)methyl]aniline
CID 79713483
4-bromo-2-fluoro-N-nonan-2-ylaniline
CID 63419505
1-(4-bromo-2-fluorophenyl)-N-ethylnonan-2-amine
CID 115844761
N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
CID 43398788
1-(4-bromo-2-fluorophenyl)-N-methyldecan-2-amine
CID 115844394
1-(4-bromo-2-fluorophenyl)-N-methylnonan-2-amine
CID 115844762
3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031929
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43242831
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpentan-2-amine
CID 63842766
N-[(5-fluoro-2-methylphenyl)methyl]octan-2-amine
CID 105370909

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine (CID 43220783) is N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine is CCCCCCC(C)NCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine?
The InChIKey is SHDYVCICFGZOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN/c1-3-4-5-6-7-12(2)18-11-13-8-9-14(16)10-15(13)17/h8-10,12,18H,3-7,11H2,1-2H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine?
N-[(4-bromo-2-fluorophenyl)methyl]octan-2-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-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine is sourced from PubChem (CID 43220783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).