N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine

C12H23BrF3N — CID 107488181

IUPACN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine
SMILESCCCCCCCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C12H23BrF3N/c1-2-3-4-5-6-7-9-17(10-8-13)11-12(14,15)16/h2-11H2,1H3
InChIKeyNLPQAHRZKAHYCE-UHFFFAOYSA-N
MW318.22 g/mol
LogP4.61
Rot. Bonds10

About N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine (PubChem CID 107488181) has the molecular formula C12H23BrF3N and a molecular weight of 318.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine
PubChem CID107488181
Molecular FormulaC12H23BrF3N
Molecular Weight318.22 g/mol
Exact Mass317.10
IUPAC NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine
SMILESCCCCCCCCN(CCBr)CC(F)(F)F
InChIInChI=1S/C12H23BrF3N/c1-2-3-4-5-6-7-9-17(10-8-13)11-12(14,15)16/h2-11H2,1H3
InChIKeyNLPQAHRZKAHYCE-UHFFFAOYSA-N
XLogP4.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488353
N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488246
N-(2-bromoethyl)-N-propyloctan-1-amine
CID 80680476
N-(2-bromoethyl)-3-ethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107488389
2-[decyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266101
N'-(2-bromoethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107488476
N-(2-bromoethyl)-N-(2,2-difluoroethyl)heptan-1-amine
CID 107487527
N-(2,2-dimethylpropyl)-N-undecylundecan-1-amine
CID 6426420
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide
CID 107492554
chloromethane;N,N-dioctyloctan-1-amine
CID 87084732
N,N-dipentyltridecan-1-amine
CID 139723521
N,N-dipentylhexadecan-1-amine
CID 139723811

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine (CID 107488181) is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine is CCCCCCCCN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine?
The InChIKey is NLPQAHRZKAHYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrF3N/c1-2-3-4-5-6-7-9-17(10-8-13)11-12(14,15)16/h2-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine?
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine has a molecular weight of 318.22 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)octan-1-amine is sourced from PubChem (CID 107488181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).