3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol

C12H16ClF2NO3 — CID 104857642

IUPAC3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESCOc1ccc(CNCC(F)(F)CO)c(Cl)c1OC
InChIInChI=1S/C12H16ClF2NO3/c1-18-9-4-3-8(10(13)11(9)19-2)5-16-6-12(14,15)7-17/h3-4,16-17H,5-7H2,1-2H3
InChIKeyPLGUKBFEVWCTHJ-UHFFFAOYSA-N
MW295.71 g/mol
LogP2.07
Rot. Bonds7

About 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol

3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 104857642) has the molecular formula C12H16ClF2NO3 and a molecular weight of 295.71 g/mol. Its IUPAC name is 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID104857642
Molecular FormulaC12H16ClF2NO3
Molecular Weight295.71 g/mol
Exact Mass295.08
IUPAC Name3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESCOc1ccc(CNCC(F)(F)CO)c(Cl)c1OC
InChIInChI=1S/C12H16ClF2NO3/c1-18-9-4-3-8(10(13)11(9)19-2)5-16-6-12(14,15)7-17/h3-4,16-17H,5-7H2,1-2H3
InChIKeyPLGUKBFEVWCTHJ-UHFFFAOYSA-N
XLogP2.07
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
3,3-dimethyl-4-[(2,3,4-trimethoxyphenyl)methylamino]butan-1-ol
CID 103708140
2,2-difluoro-3-[(3-fluoro-4-methoxyphenyl)methylamino]propan-1-ol
CID 113462742
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103740129
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
CID 82710373
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171240329
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 63627447

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol (CID 104857642) is 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol is COc1ccc(CNCC(F)(F)CO)c(Cl)c1OC.
What is the InChIKey of 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is PLGUKBFEVWCTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO3/c1-18-9-4-3-8(10(13)11(9)19-2)5-16-6-12(14,15)7-17/h3-4,16-17H,5-7H2,1-2H3.
What are the key properties of 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol?
3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 295.71 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104857642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).