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

C13H18BrClFN — CID 107204995

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine
SMILESCN(CCCCCCl)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrClFN/c1-17(8-4-2-3-7-15)10-11-5-6-13(16)12(14)9-11/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyPXBMHSZSKIFCIU-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.43
Rot. Bonds7

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

N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine (PubChem CID 107204995) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine
PubChem CID107204995
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine
SMILESCN(CCCCCCl)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrClFN/c1-17(8-4-2-3-7-15)10-11-5-6-13(16)12(14)9-11/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyPXBMHSZSKIFCIU-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.43
H-Bond Donors ≤ 50
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

3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine
CID 61416596
5-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 107205019
6-chloro-N-[(3-chlorophenyl)methyl]-N-methylhexan-1-amine
CID 55192519
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
CID 107319773
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)methanamine
CID 54971683
methyl 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]acetate
CID 61067990
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine (CID 107204995) is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine is CN(CCCCCCl)Cc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine?
The InChIKey is PXBMHSZSKIFCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-17(8-4-2-3-7-15)10-11-5-6-13(16)12(14)9-11/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine is sourced from PubChem (CID 107204995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).