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

C16H22BrClFN — CID 106763841

IUPACN-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCC1c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H22BrClFN/c1-10(2)20-9-11-5-3-4-6-12(11)13-7-8-14(17)15(18)16(13)19/h7-8,10-12,20H,3-6,9H2,1-2H3
InChIKeyNBTTWYUPHVKLIL-UHFFFAOYSA-N
MW362.71 g/mol
LogP5.51
Rot. Bonds4

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

N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine (PubChem CID 106763841) has the molecular formula C16H22BrClFN and a molecular weight of 362.71 g/mol. Its IUPAC name is N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine
PubChem CID106763841
Molecular FormulaC16H22BrClFN
Molecular Weight362.71 g/mol
Exact Mass361.06
IUPAC NameN-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCC1c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H22BrClFN/c1-10(2)20-9-11-5-3-4-6-12(11)13-7-8-14(17)15(18)16(13)19/h7-8,10-12,20H,3-6,9H2,1-2H3
InChIKeyNBTTWYUPHVKLIL-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.71
LogP ≤ 55.51
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]propan-2-amine?
The IUPAC name of N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine (CID 106763841) is N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine is CC(C)NCC1CCCCC1c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine?
The InChIKey is NBTTWYUPHVKLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClFN/c1-10(2)20-9-11-5-3-4-6-12(11)13-7-8-14(17)15(18)16(13)19/h7-8,10-12,20H,3-6,9H2,1-2H3.
What are the key properties of N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine?
N-[[2-(4-bromo-3-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-2-amine has a molecular weight of 362.71 g/mol, XLogP of 5.51, 4 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]propan-2-amine is sourced from PubChem (CID 106763841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).