1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride

C11H15ClF3NO — CID 166147481

IUPAC1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride
SMILESCOCC(F)(F)c1cccc(C(C)N)c1F.Cl
InChIInChI=1S/C11H14F3NO.ClH/c1-7(15)8-4-3-5-9(10(8)12)11(13,14)6-16-2;/h3-5,7H,6,15H2,1-2H3;1H
InChIKeyRVSSPHQELBKCNS-UHFFFAOYSA-N
MW269.69 g/mol
LogP3.01
Rot. Bonds4

About 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride

1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride (PubChem CID 166147481) has the molecular formula C11H15ClF3NO and a molecular weight of 269.69 g/mol. Its IUPAC name is 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride
PubChem CID166147481
Molecular FormulaC11H15ClF3NO
Molecular Weight269.69 g/mol
Exact Mass269.08
IUPAC Name1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride
SMILESCOCC(F)(F)c1cccc(C(C)N)c1F.Cl
InChIInChI=1S/C11H14F3NO.ClH/c1-7(15)8-4-3-5-9(10(8)12)11(13,14)6-16-2;/h3-5,7H,6,15H2,1-2H3;1H
InChIKeyRVSSPHQELBKCNS-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 138750754
1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine
CID 170776064
5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol
CID 166147556
CID 166073038
CID 166073038
(4R)-5-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5,5-difluoro-4-methylpentan-1-ol
CID 155479457
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402
1-(1,1-difluoro-2-methoxyethyl)-2,3-dimethylbenzene
CID 167265242
(1S)-1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 71074536
1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 53395655
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473534

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride?
The IUPAC name of 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride (CID 166147481) is 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride?
The canonical SMILES for 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride is COCC(F)(F)c1cccc(C(C)N)c1F.Cl.
What is the InChIKey of 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride?
The InChIKey is RVSSPHQELBKCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO.ClH/c1-7(15)8-4-3-5-9(10(8)12)11(13,14)6-16-2;/h3-5,7H,6,15H2,1-2H3;1H.
What are the key properties of 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride?
1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride has a molecular weight of 269.69 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride is sourced from PubChem (CID 166147481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).