1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine

C17H27BrFNO — CID 116725728

IUPAC1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine
SMILESCCNC(Cc1cc(Br)ccc1F)C(OCC)C(C)(C)C
InChIInChI=1S/C17H27BrFNO/c1-6-20-15(16(21-7-2)17(3,4)5)11-12-10-13(18)8-9-14(12)19/h8-10,15-16,20H,6-7,11H2,1-5H3
InChIKeyXFAUGCQDDDTRBD-UHFFFAOYSA-N
MW360.31 g/mol
LogP4.56
Rot. Bonds7

About 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine

1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine (PubChem CID 116725728) has the molecular formula C17H27BrFNO and a molecular weight of 360.31 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine
PubChem CID116725728
Molecular FormulaC17H27BrFNO
Molecular Weight360.31 g/mol
Exact Mass359.13
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine
SMILESCCNC(Cc1cc(Br)ccc1F)C(OCC)C(C)(C)C
InChIInChI=1S/C17H27BrFNO/c1-6-20-15(16(21-7-2)17(3,4)5)11-12-10-13(18)8-9-14(12)19/h8-10,15-16,20H,6-7,11H2,1-5H3
InChIKeyXFAUGCQDDDTRBD-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-2-ethoxy-N-ethyl-3,3-dimethylbutan-1-amine
CID 116725766
1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
CID 103049142
3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79495115
1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725530
1-(4-bromo-2-chlorophenyl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724731
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethylhexan-2-amine
CID 116717956
4-(5-bromo-2-fluorophenyl)-N-ethyl-3-methylbutan-2-amine
CID 60995995
3-(5-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
CID 79495370
1-(3,5-dimethylphenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine
CID 116725779
[3-ethoxy-1-(2-fluorophenyl)-4,4-dimethylpentan-2-yl]hydrazine
CID 105273741
1-(2,5-difluorophenyl)-3-ethoxy-N-ethylpentan-2-amine
CID 116716823
1-(5-bromo-2-fluorophenyl)-5-ethoxy-N-ethylpentan-2-amine
CID 105131796

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine (CID 116725728) is 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine is CCNC(Cc1cc(Br)ccc1F)C(OCC)C(C)(C)C.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine?
The InChIKey is XFAUGCQDDDTRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFNO/c1-6-20-15(16(21-7-2)17(3,4)5)11-12-10-13(18)8-9-14(12)19/h8-10,15-16,20H,6-7,11H2,1-5H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine?
1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine has a molecular weight of 360.31 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-4,4-dimethylpentan-2-amine is sourced from PubChem (CID 116725728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).