N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine

C14H18BrClFN — CID 65024730

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine
SMILESFc1ccc(CNCC2CCCCC2Cl)c(Br)c1
InChIInChI=1S/C14H18BrClFN/c15-13-7-12(17)6-5-10(13)8-18-9-11-3-1-2-4-14(11)16/h5-7,11,14,18H,1-4,8-9H2
InChIKeyWELKNLOIKFITHI-UHFFFAOYSA-N
MW334.66 g/mol
LogP4.48
Rot. Bonds4

About N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine

N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine (PubChem CID 65024730) has the molecular formula C14H18BrClFN and a molecular weight of 334.66 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine
PubChem CID65024730
Molecular FormulaC14H18BrClFN
Molecular Weight334.66 g/mol
Exact Mass333.03
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine
SMILESFc1ccc(CNCC2CCCCC2Cl)c(Br)c1
InChIInChI=1S/C14H18BrClFN/c15-13-7-12(17)6-5-10(13)8-18-9-11-3-1-2-4-14(11)16/h5-7,11,14,18H,1-4,8-9H2
InChIKeyWELKNLOIKFITHI-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.66
LogP ≤ 54.48
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

1-(2-chlorocyclopentyl)-N-[(2-chloro-5-fluorophenyl)methyl]methanamine
CID 102620173
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038401
N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028471
1-(2-chlorocyclohexyl)-N-[(2,5-dichlorophenyl)methyl]methanamine
CID 65318503
1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 113453890
2-[(2-bromo-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 61382402
1-(2-chlorocyclopentyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 104794895
1-(2-chlorocyclohexyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine
CID 66360708
N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 54967491
N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
CID 81027861
1-cyclopentyl-N-[(2,4-difluorophenyl)methyl]methanamine
CID 43317286

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine (CID 65024730) is N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine is Fc1ccc(CNCC2CCCCC2Cl)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine?
The InChIKey is WELKNLOIKFITHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFN/c15-13-7-12(17)6-5-10(13)8-18-9-11-3-1-2-4-14(11)16/h5-7,11,14,18H,1-4,8-9H2.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine?
N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine has a molecular weight of 334.66 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine is sourced from PubChem (CID 65024730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).