6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen

C20H23F2NO2 — CID 170631472

IUPAC6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen
SMILESCC(Cc1ccc(F)c(F)c1)NCCCc1ccc2c(c1)C(=O)OC2.[H][H]
InChIInChI=1S/C20H21F2NO2.H2/c1-13(9-15-5-7-18(21)19(22)11-15)23-8-2-3-14-4-6-16-12-25-20(24)17(16)10-14;/h4-7,10-11,13,23H,2-3,8-9,12H2,1H3;1H
InChIKeyLEOCECMLZXKHDD-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.03
Rot. Bonds7

About 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen

6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen (PubChem CID 170631472) has the molecular formula C20H23F2NO2 and a molecular weight of 347.41 g/mol. Its IUPAC name is 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen.

Molecular Properties

Compound Name6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen
PubChem CID170631472
Molecular FormulaC20H23F2NO2
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen
SMILESCC(Cc1ccc(F)c(F)c1)NCCCc1ccc2c(c1)C(=O)OC2.[H][H]
InChIInChI=1S/C20H21F2NO2.H2/c1-13(9-15-5-7-18(21)19(22)11-15)23-8-2-3-14-4-6-16-12-25-20(24)17(16)10-14;/h4-7,10-11,13,23H,2-3,8-9,12H2,1H3;1H
InChIKeyLEOCECMLZXKHDD-UHFFFAOYSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine
CID 165377963
1-(3,4-difluorophenyl)-N-ethylpropan-2-amine
CID 24936146
2-fluoro-4-[3-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]propyl]benzamide
CID 167564412
1-(3-fluoro-4-methylphenyl)-N-[3-[2-(2-methylpyrazol-3-yl)phenyl]propyl]propan-2-amine
CID 167557553
1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate
CID 170631487
N-[3-[4-(aminomethyl)phenyl]propyl]-1-(4-fluorophenyl)propan-2-amine
CID 165377968
1-(2-fluorophenyl)-N-(3-phenylpropyl)propan-2-amine
CID 115592301
N-[3-(4-fluorophenyl)propyl]-1-quinoxalin-6-ylpropan-2-amine
CID 165377973
2-fluoro-5-[3-(propan-2-ylamino)propyl]aniline
CID 84677881
1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
CID 110185372
1-(4-methoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]propan-2-amine
CID 110185121
N-[4-[3-[1-(4-fluorophenyl)propan-2-ylamino]propyl]phenyl]formamide
CID 155119479

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen?
The IUPAC name of 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen (CID 170631472) is 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen.
What is the SMILES notation for 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen?
The canonical SMILES for 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen is CC(Cc1ccc(F)c(F)c1)NCCCc1ccc2c(c1)C(=O)OC2.[H][H].
What is the InChIKey of 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen?
The InChIKey is LEOCECMLZXKHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2.H2/c1-13(9-15-5-7-18(21)19(22)11-15)23-8-2-3-14-4-6-16-12-25-20(24)17(16)10-14;/h4-7,10-11,13,23H,2-3,8-9,12H2,1H3;1H.
What are the key properties of 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen?
6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen has a molecular weight of 347.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen is sourced from PubChem (CID 170631472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).