N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine

C23H22ClFN2O — CID 156855655

IUPACN'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine
SMILESC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(F)cccc2NCCN)O1
InChIInChI=1S/C23H22ClFN2O/c1-23(15-6-3-2-4-7-15)14-16-20(28-23)11-10-17(24)21(16)22-18(25)8-5-9-19(22)27-13-12-26/h2-11,27H,12-14,26H2,1H3/t23-/m0/s1
InChIKeyDXMZDFDMSMKURP-QHCPKHFHSA-N
MW396.89 g/mol
LogP5.37
Rot. Bonds5

About N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine

N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine (PubChem CID 156855655) has the molecular formula C23H22ClFN2O and a molecular weight of 396.89 g/mol. Its IUPAC name is N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine
PubChem CID156855655
Molecular FormulaC23H22ClFN2O
Molecular Weight396.89 g/mol
Exact Mass396.14
IUPAC NameN'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine
SMILESC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(F)cccc2NCCN)O1
InChIInChI=1S/C23H22ClFN2O/c1-23(15-6-3-2-4-7-15)14-16-20(28-23)11-10-17(24)21(16)22-18(25)8-5-9-19(22)27-13-12-26/h2-11,27H,12-14,26H2,1H3/t23-/m0/s1
InChIKeyDXMZDFDMSMKURP-QHCPKHFHSA-N
XLogP5.37
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.89
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine (CID 156855655) is N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine is C[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(F)cccc2NCCN)O1.
What is the InChIKey of N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine?
The InChIKey is DXMZDFDMSMKURP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22ClFN2O/c1-23(15-6-3-2-4-7-15)14-16-20(28-23)11-10-17(24)21(16)22-18(25)8-5-9-19(22)27-13-12-26/h2-11,27H,12-14,26H2,1H3/t23-/m0/s1.
What are the key properties of N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine?
N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine has a molecular weight of 396.89 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2S)-5-chloro-2-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenyl]ethane-1,2-diamine is sourced from PubChem (CID 156855655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).