N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine

C18H29BrFN — CID 63452545

IUPACN-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
SMILESCCCCCC(CCCCC)NCc1cc(F)ccc1Br
InChIInChI=1S/C18H29BrFN/c1-3-5-7-9-17(10-8-6-4-2)21-14-15-13-16(20)11-12-18(15)19/h11-13,17,21H,3-10,14H2,1-2H3
InChIKeyVDRLSSDJOITNLY-UHFFFAOYSA-N
MW358.34 g/mol
LogP6.21
Rot. Bonds11

About N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine

N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine (PubChem CID 63452545) has the molecular formula C18H29BrFN and a molecular weight of 358.34 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
PubChem CID63452545
Molecular FormulaC18H29BrFN
Molecular Weight358.34 g/mol
Exact Mass357.15
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
SMILESCCCCCC(CCCCC)NCc1cc(F)ccc1Br
InChIInChI=1S/C18H29BrFN/c1-3-5-7-9-17(10-8-6-4-2)21-14-15-13-16(20)11-12-18(15)19/h11-13,17,21H,3-10,14H2,1-2H3
InChIKeyVDRLSSDJOITNLY-UHFFFAOYSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.34
LogP ≤ 56.21
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]octan-4-amine
CID 106023088
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
CID 115777571
N-[(2-bromo-5-methoxyphenyl)methyl]octan-4-amine
CID 106023506
1-(2-bromo-5-fluorophenyl)nonan-2-ol
CID 65149021
1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine
CID 115843240
2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide
CID 54902468
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
N-[(2-fluorophenyl)methyl]undecan-6-amine
CID 43763687
1-(2-bromo-5-fluorophenyl)-N-methylhexan-1-amine
CID 115837109
2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54958788
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine (CID 63452545) is N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine is CCCCCC(CCCCC)NCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine?
The InChIKey is VDRLSSDJOITNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrFN/c1-3-5-7-9-17(10-8-6-4-2)21-14-15-13-16(20)11-12-18(15)19/h11-13,17,21H,3-10,14H2,1-2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine?
N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine has a molecular weight of 358.34 g/mol, XLogP of 6.21, 11 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]undecan-6-amine is sourced from PubChem (CID 63452545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).