2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol

C12H17F2NO3 — CID 117406771

IUPAC2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol
SMILESCOc1cc(C(C)(F)F)cc(C(O)CN)c1OC
InChIInChI=1S/C12H17F2NO3/c1-12(13,14)7-4-8(9(16)6-15)11(18-3)10(5-7)17-2/h4-5,9,16H,6,15H2,1-3H3
InChIKeyXJZUNLZFJPHROK-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.81
Rot. Bonds5

About 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol

2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol (PubChem CID 117406771) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol.

Molecular Properties

Compound Name2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol
PubChem CID117406771
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol
SMILESCOc1cc(C(C)(F)F)cc(C(O)CN)c1OC
InChIInChI=1S/C12H17F2NO3/c1-12(13,14)7-4-8(9(16)6-15)11(18-3)10(5-7)17-2/h4-5,9,16H,6,15H2,1-3H3
InChIKeyXJZUNLZFJPHROK-UHFFFAOYSA-N
XLogP1.81
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]propan-1-amine
CID 117391698
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-methylpropan-1-ol
CID 117404587
2-(5-tert-butyl-2,3-dimethoxyphenyl)propan-1-ol
CID 117384454
2-amino-1-[5-bromo-2-methoxy-3-(trifluoromethyl)phenyl]ethanol
CID 117499005
O-[2-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethyl]hydroxylamine
CID 117406777
2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol
CID 117404583
(1R)-2-amino-1-(2,4,5-trimethoxyphenyl)ethanol
CID 28743465
1-amino-2-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 71778100
1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol
CID 117398910
2-amino-2-(5-tert-butyl-2,3-dimethoxyphenyl)acetic acid
CID 117421670
1-amino-3-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 112508543

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol?
The IUPAC name of 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol (CID 117406771) is 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol.
What is the SMILES notation for 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol?
The canonical SMILES for 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol is COc1cc(C(C)(F)F)cc(C(O)CN)c1OC.
What is the InChIKey of 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol?
The InChIKey is XJZUNLZFJPHROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-12(13,14)7-4-8(9(16)6-15)11(18-3)10(5-7)17-2/h4-5,9,16H,6,15H2,1-3H3.
What are the key properties of 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol?
2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol has a molecular weight of 261.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol is sourced from PubChem (CID 117406771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).