N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide

C11H19BrF3NO — CID 107492554

IUPACN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide
SMILESCCCCCCC(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C11H19BrF3NO/c1-2-3-4-5-6-10(17)16(8-7-12)9-11(13,14)15/h2-9H2,1H3
InChIKeyKMOWXYMMBCPIRC-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.74
Rot. Bonds8

About N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide (PubChem CID 107492554) has the molecular formula C11H19BrF3NO and a molecular weight of 318.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide
PubChem CID107492554
Molecular FormulaC11H19BrF3NO
Molecular Weight318.18 g/mol
Exact Mass317.06
IUPAC NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide
SMILESCCCCCCC(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C11H19BrF3NO/c1-2-3-4-5-6-10(17)16(8-7-12)9-11(13,14)15/h2-9H2,1H3
InChIKeyKMOWXYMMBCPIRC-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.74
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)-N-butyloctanamide
CID 80658698
N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butanamide
CID 107492593
N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)butanamide
CID 63307840
6-bromo-N,N-dioctylhexanamide
CID 533338
8-bromo-N,N-didecyloctanamide;ethane
CID 168943816
4-bromo-N,N-didecylbutanamide
CID 168865726
N,N-di(nonyl)octanamide
CID 533141
N,N-dioctyltetradecanamide
CID 169083302
N,N-dipropylnonadecanamide
CID 12960009
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N-(2-bromoethyl)-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide
CID 107492515
ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 60778332

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide (CID 107492554) is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide is CCCCCCC(=O)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide?
The InChIKey is KMOWXYMMBCPIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO/c1-2-3-4-5-6-10(17)16(8-7-12)9-11(13,14)15/h2-9H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide?
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)heptanamide has a molecular weight of 318.18 g/mol, XLogP of 3.74, 8 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)heptanamide is sourced from PubChem (CID 107492554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).