N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine

C9H17BrF3N — CID 115518451

IUPACN-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine
SMILESCC(C)N(CCBr)CCCC(F)(F)F
InChIInChI=1S/C9H17BrF3N/c1-8(2)14(7-5-10)6-3-4-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyGKRKDAOFTWXFHJ-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.43
Rot. Bonds6

About N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine

N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine (PubChem CID 115518451) has the molecular formula C9H17BrF3N and a molecular weight of 276.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine
PubChem CID115518451
Molecular FormulaC9H17BrF3N
Molecular Weight276.14 g/mol
Exact Mass275.05
IUPAC NameN-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine
SMILESCC(C)N(CCBr)CCCC(F)(F)F
InChIInChI=1S/C9H17BrF3N/c1-8(2)14(7-5-10)6-3-4-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyGKRKDAOFTWXFHJ-UHFFFAOYSA-N
XLogP3.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-3,3,3-trifluoro-N-propan-2-ylpropan-1-amine
CID 80667760
N'-propan-2-yl-N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513345
3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide
CID 115513943
3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 116618153
N-(2-bromoethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 115518473
N-(2-bromoethyl)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 107488246
ethane;4,4,4-trifluoro-N,N-dimethylbutan-1-amine
CID 166092761
N-(3-bromopropyl)-4,4,4-trifluoro-N-propan-2-ylbutane-1-sulfonamide
CID 83058943
N-butyl-N-propan-2-ylbutan-1-amine;ethane
CID 143004745
3-bromo-N-(2-cyclopropylethyl)-N-propan-2-ylpropan-1-amine
CID 80690824
N-(2-bromoethyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
CID 83058541
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pentan-3-amine
CID 80691309

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine?
The IUPAC name of N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine (CID 115518451) is N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine is CC(C)N(CCBr)CCCC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine?
The InChIKey is GKRKDAOFTWXFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrF3N/c1-8(2)14(7-5-10)6-3-4-9(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine?
N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine has a molecular weight of 276.14 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 115518451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).