1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine

C16H25BrFNO — CID 116721392

IUPAC1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(Cc1ccc(F)c(Br)c1)C(OCC)C(C)C
InChIInChI=1S/C16H25BrFNO/c1-5-19-15(16(11(3)4)20-6-2)10-12-7-8-14(18)13(17)9-12/h7-9,11,15-16,19H,5-6,10H2,1-4H3
InChIKeyYKTNMBXLYWUDJZ-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.17
Rot. Bonds8

About 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine

1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine (PubChem CID 116721392) has the molecular formula C16H25BrFNO and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
PubChem CID116721392
Molecular FormulaC16H25BrFNO
Molecular Weight346.28 g/mol
Exact Mass345.11
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(Cc1ccc(F)c(Br)c1)C(OCC)C(C)C
InChIInChI=1S/C16H25BrFNO/c1-5-19-15(16(11(3)4)20-6-2)10-12-7-8-14(18)13(17)9-12/h7-9,11,15-16,19H,5-6,10H2,1-4H3
InChIKeyYKTNMBXLYWUDJZ-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
CID 103040493
1-(3,4-difluorophenyl)-N-ethyl-3-methoxy-4-methylpentan-2-amine
CID 116720190
3-ethoxy-N-ethyl-4-methyl-1-(4-propan-2-ylphenyl)pentan-2-amine
CID 116721457
3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 63401426
1-(2,6-difluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
CID 114932658
3-(3-bromo-4-fluorophenyl)-1-cyclopropyl-N-ethyl-1-methoxypropan-2-amine
CID 116722487
3-ethoxy-N-ethyl-1-(4-fluoro-2-methylphenyl)-4-methylpentan-2-amine
CID 114348360
1-(3-bromo-4-fluorophenyl)-N-ethyl-4-methoxypentan-2-amine
CID 113391425
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
CID 106943041
1-(5-bromo-2-fluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
CID 116721383
1-(5-bromo-2-pyridinyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
CID 116721571
2-(3-bromo-4-fluorophenyl)-1-(3,5-dichlorophenyl)-N-ethylethanamine
CID 115818713

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine (CID 116721392) is 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine is CCNC(Cc1ccc(F)c(Br)c1)C(OCC)C(C)C.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine?
The InChIKey is YKTNMBXLYWUDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO/c1-5-19-15(16(11(3)4)20-6-2)10-12-7-8-14(18)13(17)9-12/h7-9,11,15-16,19H,5-6,10H2,1-4H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine?
1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine has a molecular weight of 346.28 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine is sourced from PubChem (CID 116721392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).