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

C13H16BrClFN — CID 79708463

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine
SMILESFc1cc(Br)cc(CNC2CCC(Cl)CC2)c1
InChIInChI=1S/C13H16BrClFN/c14-10-5-9(6-12(16)7-10)8-17-13-3-1-11(15)2-4-13/h5-7,11,13,17H,1-4,8H2
InChIKeyYEEKRTAOCXWAFD-UHFFFAOYSA-N
MW320.63 g/mol
LogP4.23
Rot. Bonds3

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

N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine (PubChem CID 79708463) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine
PubChem CID79708463
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine
SMILESFc1cc(Br)cc(CNC2CCC(Cl)CC2)c1
InChIInChI=1S/C13H16BrClFN/c14-10-5-9(6-12(16)7-10)8-17-13-3-1-11(15)2-4-13/h5-7,11,13,17H,1-4,8H2
InChIKeyYEEKRTAOCXWAFD-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 79710549
N-[[2-[(3-bromo-5-fluorophenyl)methyl]cyclobutyl]methyl]cyclopropanamine
CID 81017852
N-[[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79709192
N-[2-[(3-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutyl]cyclopropanamine
CID 83138740
N-[[3-(3-bromo-5-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 81331912
N-[2-[(3-bromo-5-fluorophenyl)methyl]-4-methylpentyl]cyclopropanamine
CID 79708694
N-[(3,5-difluorophenyl)methyl]piperidin-4-amine
CID 68801078
4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509886
N-[(3-bromo-5-fluorophenyl)methyl]-3-ethyl-2-methylcyclopentan-1-amine
CID 79709823
N-[(3-chloro-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 114452769
4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
N-[2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethylbutyl]cyclopropanamine
CID 83150975

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine (CID 79708463) is N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine is Fc1cc(Br)cc(CNC2CCC(Cl)CC2)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine?
The InChIKey is YEEKRTAOCXWAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c14-10-5-9(6-12(16)7-10)8-17-13-3-1-11(15)2-4-13/h5-7,11,13,17H,1-4,8H2.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine has a molecular weight of 320.63 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine is sourced from PubChem (CID 79708463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).