N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

C13H23BrF3N — CID 65001870

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCN(CC(F)(F)F)CC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrF3N/c1-2-8-18(11-13(15,16)17)10-12(9-14)6-4-3-5-7-12/h2-11H2,1H3
InChIKeyDROUXDLPWJTLKY-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.61
Rot. Bonds6

About N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 65001870) has the molecular formula C13H23BrF3N and a molecular weight of 330.23 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID65001870
Molecular FormulaC13H23BrF3N
Molecular Weight330.23 g/mol
Exact Mass329.10
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCN(CC(F)(F)F)CC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrF3N/c1-2-8-18(11-13(15,16)17)10-12(9-14)6-4-3-5-7-12/h2-11H2,1H3
InChIKeyDROUXDLPWJTLKY-UHFFFAOYSA-N
XLogP4.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.61
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-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 65001870) is N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is CCCN(CC(F)(F)F)CC1(CBr)CCCCC1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is DROUXDLPWJTLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrF3N/c1-2-8-18(11-13(15,16)17)10-12(9-14)6-4-3-5-7-12/h2-11H2,1H3.
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 330.23 g/mol, XLogP of 4.61, 6 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-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 65001870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).