N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine

C12H16BrClFN — CID 107319773

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
SMILESFc1ccc(CNCCCCCCl)cc1Br
InChIInChI=1S/C12H16BrClFN/c13-11-8-10(4-5-12(11)15)9-16-7-3-1-2-6-14/h4-5,8,16H,1-3,6-7,9H2
InChIKeyMMPGSLJNUWWEMK-UHFFFAOYSA-N
MW308.62 g/mol
LogP4.09
Rot. Bonds7

About N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine (PubChem CID 107319773) has the molecular formula C12H16BrClFN and a molecular weight of 308.62 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
PubChem CID107319773
Molecular FormulaC12H16BrClFN
Molecular Weight308.62 g/mol
Exact Mass307.01
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
SMILESFc1ccc(CNCCCCCCl)cc1Br
InChIInChI=1S/C12H16BrClFN/c13-11-8-10(4-5-12(11)15)9-16-7-3-1-2-6-14/h4-5,8,16H,1-3,6-7,9H2
InChIKeyMMPGSLJNUWWEMK-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639618
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 114148969
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
6-chloro-N-[(3,4-dichlorophenyl)methyl]hexan-1-amine
CID 107845960
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
CID 106140108

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine (CID 107319773) is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine is Fc1ccc(CNCCCCCCl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine?
The InChIKey is MMPGSLJNUWWEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFN/c13-11-8-10(4-5-12(11)15)9-16-7-3-1-2-6-14/h4-5,8,16H,1-3,6-7,9H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine has a molecular weight of 308.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine is sourced from PubChem (CID 107319773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).