N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine

C12H21BrF3N — CID 65001770

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
SMILESCCN(CC(F)(F)F)CC1(CBr)CCCCC1
InChIInChI=1S/C12H21BrF3N/c1-2-17(10-12(14,15)16)9-11(8-13)6-4-3-5-7-11/h2-10H2,1H3
InChIKeyZZHAVMPIINYLLO-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.22
Rot. Bonds5

About N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine

N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine (PubChem CID 65001770) has the molecular formula C12H21BrF3N and a molecular weight of 316.21 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
PubChem CID65001770
Molecular FormulaC12H21BrF3N
Molecular Weight316.21 g/mol
Exact Mass315.08
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
SMILESCCN(CC(F)(F)F)CC1(CBr)CCCCC1
InChIInChI=1S/C12H21BrF3N/c1-2-17(10-12(14,15)16)9-11(8-13)6-4-3-5-7-11/h2-10H2,1H3
InChIKeyZZHAVMPIINYLLO-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine (CID 65001770) is N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine is CCN(CC(F)(F)F)CC1(CBr)CCCCC1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The InChIKey is ZZHAVMPIINYLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF3N/c1-2-17(10-12(14,15)16)9-11(8-13)6-4-3-5-7-11/h2-10H2,1H3.
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine has a molecular weight of 316.21 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine is sourced from PubChem (CID 65001770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).