1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine

C16H25BrFNO — CID 116727031

IUPAC1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1cc(F)ccc1Br)C(C)(C)OCC
InChIInChI=1S/C16H25BrFNO/c1-5-9-19-15(16(3,4)20-6-2)11-12-10-13(18)7-8-14(12)17/h7-8,10,15,19H,5-6,9,11H2,1-4H3
InChIKeyVVWNVFAPCIYSRC-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.31
Rot. Bonds8

About 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine

1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine (PubChem CID 116727031) has the molecular formula C16H25BrFNO and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine
PubChem CID116727031
Molecular FormulaC16H25BrFNO
Molecular Weight346.28 g/mol
Exact Mass345.11
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1cc(F)ccc1Br)C(C)(C)OCC
InChIInChI=1S/C16H25BrFNO/c1-5-9-19-15(16(3,4)20-6-2)11-12-10-13(18)7-8-14(12)17/h7-8,10,15,19H,5-6,9,11H2,1-4H3
InChIKeyVVWNVFAPCIYSRC-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-3-ethoxy-N-ethyl-3-methylbutan-2-amine
CID 116726754
4-(2-bromo-5-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 54891354
3-[(2-bromo-5-fluorophenyl)methyl]-N-propylpentan-2-amine
CID 63400302
1-(2-bromo-5-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62599843
N-[2-(2-bromo-5-fluorophenyl)-1-(2-methylcyclopropyl)ethyl]propan-1-amine
CID 65419774
1-(2,3-dichlorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine
CID 107309099
1-(2-bromo-5-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063287
N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
CID 115843853
[1-(2-bromophenyl)-3-ethoxy-3-methylbutan-2-yl]hydrazine
CID 105274246
1-(2-bromo-5-fluorophenyl)-N-propyl-3-pyridin-4-ylpropan-2-amine
CID 62605292
N-[1-[1-[(2-bromo-5-fluorophenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106798000
1-(2-bromo-5-fluorophenyl)-2-N,3-diethyl-3-N,3-N-dimethylpentane-2,3-diamine
CID 79058846

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine (CID 116727031) is 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine is CCCNC(Cc1cc(F)ccc1Br)C(C)(C)OCC.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine?
The InChIKey is VVWNVFAPCIYSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO/c1-5-9-19-15(16(3,4)20-6-2)11-12-10-13(18)7-8-14(12)17/h7-8,10,15,19H,5-6,9,11H2,1-4H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine?
1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine has a molecular weight of 346.28 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine is sourced from PubChem (CID 116727031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).