N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine

C12H21BrF3N — CID 65009978

IUPACN-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(CC(F)(F)F)CC1(CBr)CCCCCC1
InChIInChI=1S/C12H21BrF3N/c1-17(10-12(14,15)16)9-11(8-13)6-4-2-3-5-7-11/h2-10H2,1H3
InChIKeyWINRZLAQMPKYJC-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.22
Rot. Bonds4

About N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine

N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine (PubChem CID 65009978) has the molecular formula C12H21BrF3N and a molecular weight of 316.21 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine
PubChem CID65009978
Molecular FormulaC12H21BrF3N
Molecular Weight316.21 g/mol
Exact Mass315.08
IUPAC NameN-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(CC(F)(F)F)CC1(CBr)CCCCCC1
InChIInChI=1S/C12H21BrF3N/c1-17(10-12(14,15)16)9-11(8-13)6-4-2-3-5-7-11/h2-10H2,1H3
InChIKeyWINRZLAQMPKYJC-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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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Related Compounds

N-[[1-(bromomethyl)cycloheptyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 65010133
N-[(3-ethylpiperidin-3-yl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 63132920
N-[[1-(bromomethyl)cyclopentyl]methyl]-N,3-dimethylbutan-1-amine
CID 65003333
N'-[[1-(bromomethyl)cyclopentyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 65002615
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethylethanamine
CID 65010072
N'-[[1-(bromomethyl)cyclobutyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 65009044
N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2-dimethylbutan-2-amine
CID 65007549
N-[[1-(bromomethyl)cyclopentyl]methyl]-N,2-dimethylbutan-1-amine
CID 65001469
N-[[1-(bromomethyl)cyclohexyl]methyl]-N-methyl-2-propan-2-yloxyethanamine
CID 81062152
N-[[1-(bromomethyl)cyclohexyl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 65006542
N-[[1-(bromomethyl)cyclopentyl]methyl]-2-ethoxy-N-methylethanamine
CID 81062701
N-[[1-(bromomethyl)cyclobutyl]methyl]-N-methylbutan-1-amine
CID 65009568

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine (CID 65009978) is N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine is CN(CC(F)(F)F)CC1(CBr)CCCCCC1.
What is the InChIKey of N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is WINRZLAQMPKYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF3N/c1-17(10-12(14,15)16)9-11(8-13)6-4-2-3-5-7-11/h2-10H2,1H3.
What are the key properties of N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine?
N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 316.21 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cycloheptyl]methyl]-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 65009978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).