N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine

C17H22FNOS — CID 114730343

IUPACN-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cc(F)ccc2o1)C1CCCCS1
InChIInChI=1S/C17H22FNOS/c1-2-8-19-17(16-5-3-4-9-21-16)15-11-12-10-13(18)6-7-14(12)20-15/h6-7,10-11,16-17,19H,2-5,8-9H2,1H3
InChIKeyCWKJYPCWKGZLGU-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.90
Rot. Bonds5

About N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine

N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine (PubChem CID 114730343) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine
PubChem CID114730343
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC NameN-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cc(F)ccc2o1)C1CCCCS1
InChIInChI=1S/C17H22FNOS/c1-2-8-19-17(16-5-3-4-9-21-16)15-11-12-10-13(18)6-7-14(12)20-15/h6-7,10-11,16-17,19H,2-5,8-9H2,1H3
InChIKeyCWKJYPCWKGZLGU-UHFFFAOYSA-N
XLogP4.90
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627749
N-[(5-fluoro-2-methoxyphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 82768915
N-[(3-fluoro-5-methylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627878
N-[2-(2,5-difluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626944
[(5-chloro-1-benzofuran-2-yl)-(thian-2-yl)methyl]hydrazine
CID 105255679
1-(5-fluoro-1-benzofuran-2-yl)-4-methyl-N-propylpentan-1-amine
CID 114728136
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626465
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine
CID 114730301
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640
N-[(5-fluoro-1-benzofuran-2-yl)-(2-methylcyclopropyl)methyl]ethanamine
CID 114729354

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine (CID 114730343) is N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine is CCCNC(c1cc2cc(F)ccc2o1)C1CCCCS1.
What is the InChIKey of N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine?
The InChIKey is CWKJYPCWKGZLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-2-8-19-17(16-5-3-4-9-21-16)15-11-12-10-13(18)6-7-14(12)20-15/h6-7,10-11,16-17,19H,2-5,8-9H2,1H3.
What are the key properties of N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine?
N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine has a molecular weight of 307.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114730343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).