N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine

C17H25BrFNO — CID 105053129

IUPACN-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc(F)c1Br)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C17H25BrFNO/c1-6-20-15(11-8-7-9-13(19)14(11)18)12-10-16(2,3)21-17(12,4)5/h7-9,12,15,20H,6,10H2,1-5H3
InChIKeyXDNHFWUBKZBEBN-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.83
Rot. Bonds4

About N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine

N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine (PubChem CID 105053129) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
PubChem CID105053129
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC NameN-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc(F)c1Br)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C17H25BrFNO/c1-6-20-15(11-8-7-9-13(19)14(11)18)12-10-16(2,3)21-17(12,4)5/h7-9,12,15,20H,6,10H2,1-5H3
InChIKeyXDNHFWUBKZBEBN-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,3-dimethylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 105052792
N-[(3-fluoro-4-pyridinyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 114623400
N-[(2,4-dichlorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 105052961
N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 105053011
N-[(2-bromofuran-3-yl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]propan-1-amine
CID 106858824
[(2-bromophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]hydrazine
CID 105208749
(3-bromo-2-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methanamine
CID 107953815
N-[(3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]propan-1-amine
CID 114622794
N-[(6-methyl-3-pyridinyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 105189219
N-[(4-bromophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]propan-1-amine
CID 114622827
2-(2,6-difluorophenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanol
CID 115838834
(2-bromo-6-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methanol
CID 114885572

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine (CID 105053129) is N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine is CCNC(c1cccc(F)c1Br)C1CC(C)(C)OC1(C)C.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine?
The InChIKey is XDNHFWUBKZBEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO/c1-6-20-15(11-8-7-9-13(19)14(11)18)12-10-16(2,3)21-17(12,4)5/h7-9,12,15,20H,6,10H2,1-5H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine?
N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine has a molecular weight of 358.30 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 105053129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).