1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine

C14H21BrFNO — CID 116717426

IUPAC1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine
SMILESCCCC(OCC)C(N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H21BrFNO/c1-3-5-14(18-4-2)13(17)9-10-6-7-12(16)11(15)8-10/h6-8,13-14H,3-5,9,17H2,1-2H3
InChIKeyLEKFYHKKGKUSEF-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.66
Rot. Bonds7

About 1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine

1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine (PubChem CID 116717426) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine
PubChem CID116717426
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine
SMILESCCCC(OCC)C(N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H21BrFNO/c1-3-5-14(18-4-2)13(17)9-10-6-7-12(16)11(15)8-10/h6-8,13-14H,3-5,9,17H2,1-2H3
InChIKeyLEKFYHKKGKUSEF-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-4-fluorophenyl)-1-cyclohexyl-1-ethoxypropan-2-amine
CID 116772018
1-(3-bromo-4-fluorophenyl)-3,4-dimethylpentan-2-amine
CID 115818971
1-(2-bromophenyl)-3-ethoxyhexan-2-amine
CID 116717551
1-(4-bromophenyl)-3-ethoxypentan-2-amine
CID 116716310
1-(3-bromo-4-methoxyphenyl)-3-ethoxybutan-2-amine
CID 64542009
ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
CID 82350262
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
1-(3-bromo-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
CID 116721392
2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 55197357
1-(3-bromo-2,6-difluorophenyl)-3-methoxyhexan-2-amine
CID 106268510
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine (CID 116717426) is 1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine is CCCC(OCC)C(N)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine?
The InChIKey is LEKFYHKKGKUSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-3-5-14(18-4-2)13(17)9-10-6-7-12(16)11(15)8-10/h6-8,13-14H,3-5,9,17H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine?
1-(3-bromo-4-fluorophenyl)-3-ethoxyhexan-2-amine has a molecular weight of 318.23 g/mol, XLogP of 3.66, 7 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-ethoxyhexan-2-amine is sourced from PubChem (CID 116717426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).