N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C18H18FNO3 — CID 97237214

IUPACN-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)CCO2)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c1-11(17(21)12-2-5-15(19)6-3-12)20-18(22)14-4-7-16-13(10-14)8-9-23-16/h2-7,10-11,17,21H,8-9H2,1H3,(H,20,22)/t11-,17-/m1/s1
InChIKeyMKBLSVSTFWPTDM-PIGZYNQJSA-N
MW315.34 g/mol
LogP2.61
Rot. Bonds4

About N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 97237214) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID97237214
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC NameN-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)CCO2)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c1-11(17(21)12-2-5-15(19)6-3-12)20-18(22)14-4-7-16-13(10-14)8-9-23-16/h2-7,10-11,17,21H,8-9H2,1H3,(H,20,22)/t11-,17-/m1/s1
InChIKeyMKBLSVSTFWPTDM-PIGZYNQJSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65191054
N-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160691
3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 62201071
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65312218
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46583863
5-(2,3-dihydro-1-benzofuran-5-carbonylamino)hexanoic acid
CID 82854914
N-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160884
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 77039359
N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103512682
N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 131932437
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 24586730
N-(3-amino-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62667060

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 97237214) is N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)CCO2)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is MKBLSVSTFWPTDM-PIGZYNQJSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11(17(21)12-2-5-15(19)6-3-12)20-18(22)14-4-7-16-13(10-14)8-9-23-16/h2-7,10-11,17,21H,8-9H2,1H3,(H,20,22)/t11-,17-/m1/s1.
What are the key properties of N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 315.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 97237214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).