3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol

C16H21F2NO2 — CID 103731518

IUPAC3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESCCCCc1oc2ccccc2c1CNCC(O)C(F)F
InChIInChI=1S/C16H21F2NO2/c1-2-3-7-15-12(9-19-10-13(20)16(17)18)11-6-4-5-8-14(11)21-15/h4-6,8,13,16,19-20H,2-3,7,9-10H2,1H3
InChIKeyVBAODIROGXLKOM-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.49
Rot. Bonds8

About 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol

3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol (PubChem CID 103731518) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol
PubChem CID103731518
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESCCCCc1oc2ccccc2c1CNCC(O)C(F)F
InChIInChI=1S/C16H21F2NO2/c1-2-3-7-15-12(9-19-10-13(20)16(17)18)11-6-4-5-8-14(11)21-15/h4-6,8,13,16,19-20H,2-3,7,9-10H2,1H3
InChIKeyVBAODIROGXLKOM-UHFFFAOYSA-N
XLogP3.49
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
CID 43494618
N-[(2-butyl-1-benzofuran-3-yl)methyl]butan-2-amine
CID 43392136
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43392179
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982938
1-[(2-ethyl-1-benzofuran-3-yl)methylamino]propan-2-ol
CID 43226104
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43392217
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylpentan-3-amine
CID 106328362
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 63001648
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295422
(2-butyl-1-benzofuran-3-yl)methanamine
CID 43492779
1-[(2-chloro-1-benzofuran-3-yl)methylamino]-3-ethylpentan-2-ol
CID 103866198
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-cyclopropylethanamine
CID 43400232

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol (CID 103731518) is 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol is CCCCc1oc2ccccc2c1CNCC(O)C(F)F.
What is the InChIKey of 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol?
The InChIKey is VBAODIROGXLKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-2-3-7-15-12(9-19-10-13(20)16(17)18)11-6-4-5-8-14(11)21-15/h4-6,8,13,16,19-20H,2-3,7,9-10H2,1H3.
What are the key properties of 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol?
3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol has a molecular weight of 297.34 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 103731518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).