N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine

C18H27BrFN — CID 81034903

IUPACN-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCCC1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H27BrFN/c1-13(2)21-12-16-7-5-3-4-6-14(16)10-15-8-9-17(19)11-18(15)20/h8-9,11,13-14,16,21H,3-7,10,12H2,1-2H3
InChIKeyVEHRFTITADZIJJ-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.33
Rot. Bonds5

About N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine

N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine (PubChem CID 81034903) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
PubChem CID81034903
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC NameN-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCCC1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H27BrFN/c1-13(2)21-12-16-7-5-3-4-6-14(16)10-15-8-9-17(19)11-18(15)20/h8-9,11,13-14,16,21H,3-7,10,12H2,1-2H3
InChIKeyVEHRFTITADZIJJ-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[2-[(4-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]propan-2-amine
CID 81033901
N-[[2-[(2,4-difluorophenyl)methyl]cyclopentyl]methyl]propan-2-amine
CID 81033071
N-[[2-[(4-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]ethanamine
CID 81033024
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 103051836
N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 81025704
N-[[2-[(4-fluoro-2-methylphenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 114350172
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81028553
N-[[2-[(5-fluoro-2-methylphenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 105376313
4-bromo-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 63459847
N-[[2-[(2-bromophenyl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81024241
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034707
N-[[2-[(4-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 81026709

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine (CID 81034903) is N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine is CC(C)NCC1CCCCCC1Cc1ccc(Br)cc1F.
What is the InChIKey of N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine?
The InChIKey is VEHRFTITADZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-13(2)21-12-16-7-5-3-4-6-14(16)10-15-8-9-17(19)11-18(15)20/h8-9,11,13-14,16,21H,3-7,10,12H2,1-2H3.
What are the key properties of N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine?
N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine has a molecular weight of 356.32 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine is sourced from PubChem (CID 81034903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).