3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol

C14H19F2NO2 — CID 103731540

IUPAC3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESCC1(C)Cc2cccc(CNCC(O)C(F)F)c2O1
InChIInChI=1S/C14H19F2NO2/c1-14(2)6-9-4-3-5-10(12(9)19-14)7-17-8-11(18)13(15)16/h3-5,11,13,17-18H,6-8H2,1-2H3
InChIKeyALNRDHVPZSAGIS-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.12
Rot. Bonds5

About 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol

3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol (PubChem CID 103731540) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol
PubChem CID103731540
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESCC1(C)Cc2cccc(CNCC(O)C(F)F)c2O1
InChIInChI=1S/C14H19F2NO2/c1-14(2)6-9-4-3-5-10(12(9)19-14)7-17-8-11(18)13(15)16/h3-5,11,13,17-18H,6-8H2,1-2H3
InChIKeyALNRDHVPZSAGIS-UHFFFAOYSA-N
XLogP2.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenol
CID 115641600
1-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]cyclohexan-1-ol
CID 64688757
2-[1-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750045
1,1-dicyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]methanamine
CID 64508357
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
2-cyclopentyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64507929
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-6-fluoropyridin-2-amine
CID 116519991
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 64508823
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclopropan-1-ol
CID 117311226
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-methylethanamine
CID 64865974
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-4-methylaniline
CID 64509256
1-(2,2-difluoroethyl)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-amine
CID 126769654

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol (CID 103731540) is 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol is CC1(C)Cc2cccc(CNCC(O)C(F)F)c2O1.
What is the InChIKey of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol?
The InChIKey is ALNRDHVPZSAGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-14(2)6-9-4-3-5-10(12(9)19-14)7-17-8-11(18)13(15)16/h3-5,11,13,17-18H,6-8H2,1-2H3.
What are the key properties of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol?
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol has a molecular weight of 271.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 103731540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).