N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine

C17H24BrClFN — CID 106763843

IUPACN-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCCC1c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C17H24BrClFN/c1-17(2,3)21-10-11-6-4-5-7-12(11)13-8-9-14(18)15(19)16(13)20/h8-9,11-12,21H,4-7,10H2,1-3H3
InChIKeyRLDZVPKROIOSOM-UHFFFAOYSA-N
MW376.74 g/mol
LogP5.90
Rot. Bonds3

About N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine

N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine (PubChem CID 106763843) has the molecular formula C17H24BrClFN and a molecular weight of 376.74 g/mol. Its IUPAC name is N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
PubChem CID106763843
Molecular FormulaC17H24BrClFN
Molecular Weight376.74 g/mol
Exact Mass375.08
IUPAC NameN-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCCC1c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C17H24BrClFN/c1-17(2,3)21-10-11-6-4-5-7-12(11)13-8-9-14(18)15(19)16(13)20/h8-9,11-12,21H,4-7,10H2,1-3H3
InChIKeyRLDZVPKROIOSOM-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.74
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine (CID 106763843) is N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1CCCCC1c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine?
The InChIKey is RLDZVPKROIOSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClFN/c1-17(2,3)21-10-11-6-4-5-7-12(11)13-8-9-14(18)15(19)16(13)20/h8-9,11-12,21H,4-7,10H2,1-3H3.
What are the key properties of N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine?
N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine has a molecular weight of 376.74 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 106763843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).