1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride

C11H16ClF2NO — CID 86262544

IUPAC1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride
SMILESCC(C)C(N)COc1ccc(F)c(F)c1.Cl
InChIInChI=1S/C11H15F2NO.ClH/c1-7(2)11(14)6-15-8-3-4-9(12)10(13)5-8;/h3-5,7,11H,6,14H2,1-2H3;1H
InChIKeyFPDITBILCHTPED-UHFFFAOYSA-N
MW251.70 g/mol
LogP2.75
Rot. Bonds4

About 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride

1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride (PubChem CID 86262544) has the molecular formula C11H16ClF2NO and a molecular weight of 251.70 g/mol. Its IUPAC name is 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride
PubChem CID86262544
Molecular FormulaC11H16ClF2NO
Molecular Weight251.70 g/mol
Exact Mass251.09
IUPAC Name1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride
SMILESCC(C)C(N)COc1ccc(F)c(F)c1.Cl
InChIInChI=1S/C11H15F2NO.ClH/c1-7(2)11(14)6-15-8-3-4-9(12)10(13)5-8;/h3-5,7,11H,6,14H2,1-2H3;1H
InChIKeyFPDITBILCHTPED-UHFFFAOYSA-N
XLogP2.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenoxy)-3-methylbutan-2-amine
CID 86262545
(2R)-1-(4-fluorophenoxy)-3-methylbutan-2-amine
CID 96818001
1-(3-fluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262538
1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262539
(2S)-3-methyl-1-(4-methylphenoxy)butan-2-amine
CID 39109844
(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride
CID 119319094
2-(3,4-difluorophenoxy)-1-phenylethanamine
CID 63772754
(2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine
CID 39109994
4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
CID 64995343
5-(2-aminopropoxy)-2-fluorobenzoic acid;hydrochloride
CID 170915770
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
CID 82080454
3-(3,4-difluorophenoxy)-N-ethyl-2-methylpropan-1-amine
CID 62486090

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride?
The IUPAC name of 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride (CID 86262544) is 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride.
What is the SMILES notation for 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride?
The canonical SMILES for 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride is CC(C)C(N)COc1ccc(F)c(F)c1.Cl.
What is the InChIKey of 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride?
The InChIKey is FPDITBILCHTPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO.ClH/c1-7(2)11(14)6-15-8-3-4-9(12)10(13)5-8;/h3-5,7,11H,6,14H2,1-2H3;1H.
What are the key properties of 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride?
1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride has a molecular weight of 251.70 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride is sourced from PubChem (CID 86262544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).