N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine

C18H27BrFN — CID 81028553

IUPACN-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCCC1Cc1cc(Br)ccc1F
InChIInChI=1S/C18H27BrFN/c1-13(2)11-21-12-15-6-4-3-5-14(15)9-16-10-17(19)7-8-18(16)20/h7-8,10,13-15,21H,3-6,9,11-12H2,1-2H3
InChIKeyOJVDKWPCALAEGS-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.18
Rot. Bonds6

About N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine

N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine (PubChem CID 81028553) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
PubChem CID81028553
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC NameN-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCCC1Cc1cc(Br)ccc1F
InChIInChI=1S/C18H27BrFN/c1-13(2)11-21-12-15-6-4-3-5-14(15)9-16-10-17(19)7-8-18(16)20/h7-8,10,13-15,21H,3-6,9,11-12H2,1-2H3
InChIKeyOJVDKWPCALAEGS-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034707
N-[[2-[(4-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 81034903
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-1-amine
CID 62581106
N-[[2-[(4-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]propan-2-amine
CID 81033901
N-[[2-[(4-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]ethanamine
CID 81033024
N-[[2-[(2,5-dimethylphenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81027865
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 103051836
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103051816
N-[[2-[(3-fluorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-1-amine
CID 81028348
N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 81022554
N-[[2-[(3-chlorophenyl)methyl]cycloheptyl]methyl]-2-methylpropan-1-amine
CID 81033962
N-[[2-(4-bromo-2-fluorophenyl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 79365705

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine (CID 81028553) is N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1CCCCC1Cc1cc(Br)ccc1F.
What is the InChIKey of N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OJVDKWPCALAEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-13(2)11-21-12-15-6-4-3-5-14(15)9-16-10-17(19)7-8-18(16)20/h7-8,10,13-15,21H,3-6,9,11-12H2,1-2H3.
What are the key properties of N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine?
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine has a molecular weight of 356.32 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81028553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).