(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine

C10H13F2NO2 — CID 28973213

IUPAC(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
SMILESCOc1ccc([C@H](N)C(F)F)cc1OC
InChIInChI=1S/C10H13F2NO2/c1-14-7-4-3-6(5-8(7)15-2)9(13)10(11)12/h3-5,9-10H,13H2,1-2H3/t9-/m0/s1
InChIKeyGUSFLXFAGOJWPI-VIFPVBQESA-N
MW217.22 g/mol
LogP1.97
Rot. Bonds4

About (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine

(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine (PubChem CID 28973213) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
PubChem CID28973213
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
SMILESCOc1ccc([C@H](N)C(F)F)cc1OC
InChIInChI=1S/C10H13F2NO2/c1-14-7-4-3-6(5-8(7)15-2)9(13)10(11)12/h3-5,9-10H,13H2,1-2H3/t9-/m0/s1
InChIKeyGUSFLXFAGOJWPI-VIFPVBQESA-N
XLogP1.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 97052813
1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
CID 11396841
(1R,2S)-1-amino-1-(3,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160772
(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171162207
(2R,3R)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171160776
(1R)-2,2-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171244475
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
2-cyclopropyl-1-(3,4-dimethoxyphenyl)propan-1-amine
CID 83155157
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
1-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine
CID 16790112

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine (CID 28973213) is (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine is COc1ccc([C@H](N)C(F)F)cc1OC.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine?
The InChIKey is GUSFLXFAGOJWPI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-14-7-4-3-6(5-8(7)15-2)9(13)10(11)12/h3-5,9-10H,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine?
(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine has a molecular weight of 217.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine is sourced from PubChem (CID 28973213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).