3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol

C12H17F2NO3 — CID 113462705

IUPAC3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESCOc1cc(CNCC(F)(F)CO)cc(OC)c1
InChIInChI=1S/C12H17F2NO3/c1-17-10-3-9(4-11(5-10)18-2)6-15-7-12(13,14)8-16/h3-5,15-16H,6-8H2,1-2H3
InChIKeyZHRLHAJYQPQXAF-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.42
Rot. Bonds7

About 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol

3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 113462705) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID113462705
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESCOc1cc(CNCC(F)(F)CO)cc(OC)c1
InChIInChI=1S/C12H17F2NO3/c1-17-10-3-9(4-11(5-10)18-2)6-15-7-12(13,14)8-16/h3-5,15-16H,6-8H2,1-2H3
InChIKeyZHRLHAJYQPQXAF-UHFFFAOYSA-N
XLogP1.42
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529436
2,2-difluoro-3-[(3-fluoro-4-methoxyphenyl)methylamino]propan-1-ol
CID 113462742
1-[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451225
N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine
CID 101451223
1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451224
3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857841
2,2-difluoro-3-[2-(4-methoxyphenoxy)ethylamino]propan-1-ol
CID 106176853
5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106177194
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 775262
3-[(4-bromophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857699
2-[(3,5-dimethoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 64549744
3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176640

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol (CID 113462705) is 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol is COc1cc(CNCC(F)(F)CO)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is ZHRLHAJYQPQXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-17-10-3-9(4-11(5-10)18-2)6-15-7-12(13,14)8-16/h3-5,15-16H,6-8H2,1-2H3.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol?
3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 261.27 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 113462705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).