[7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium

C19H21Cl2FNO+ — CID 69207534

IUPAC[7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1Cc2cc(F)cc(-c3cc(Cl)ccc3Cl)c2O1
InChIInChI=1S/C19H21Cl2FNO/c1-4-23(3,5-2)18-9-12-8-14(22)11-16(19(12)24-18)15-10-13(20)6-7-17(15)21/h6-8,10-11,18H,4-5,9H2,1-3H3/q+1
InChIKeyRPDNWSVTOWDDIC-UHFFFAOYSA-N
MW369.29 g/mol
LogP5.55
Rot. Bonds4

About [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium

[7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium (PubChem CID 69207534) has the molecular formula C19H21Cl2FNO+ and a molecular weight of 369.29 g/mol. Its IUPAC name is [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium.

Molecular Properties

Compound Name[7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
PubChem CID69207534
Molecular FormulaC19H21Cl2FNO+
Molecular Weight369.29 g/mol
Exact Mass368.10
IUPAC Name[7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1Cc2cc(F)cc(-c3cc(Cl)ccc3Cl)c2O1
InChIInChI=1S/C19H21Cl2FNO/c1-4-23(3,5-2)18-9-12-8-14(22)11-16(19(12)24-18)15-10-13(20)6-7-17(15)21/h6-8,10-11,18H,4-5,9H2,1-3H3/q+1
InChIKeyRPDNWSVTOWDDIC-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.29
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Butanamine, 4-(2-(2-(2-chlorophenyl)ethyl)phenoxy)-N,N-dimethyl-, hydrochloride
CID 3055346
NO 756
CID 129967
4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
CID 14623708
1-[2-(2-Chlorophenyl)ethyl]-4-[2-[2-(2-fluoroethoxy)phenyl]ethyl]piperidine;hydrochloride
CID 145965485
2-[4-chloro-3-(2-methoxyphenyl)phenyl]-N,N-diethylethanamine
CID 166628168
3-[4-Chloro-3-(2-methoxyphenyl)phenyl]-1-methylpyrrolidine
CID 166629666
N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine
CID 166635180
(E)-3-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 137654583
(E)-3-(3-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 137660114
1-Hexanamine, 6-(2-(2-(2-chlorophenyl)ethyl)phenoxy)-N,N-dimethyl-, hydrochloride
CID 3055338
6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine
CID 3055339
4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
CID 3055347

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
The IUPAC name of [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium (CID 69207534) is [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium.
What is the SMILES notation for [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
The canonical SMILES for [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium is CC[N+](C)(CC)C1Cc2cc(F)cc(-c3cc(Cl)ccc3Cl)c2O1.
What is the InChIKey of [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
The InChIKey is RPDNWSVTOWDDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FNO/c1-4-23(3,5-2)18-9-12-8-14(22)11-16(19(12)24-18)15-10-13(20)6-7-17(15)21/h6-8,10-11,18H,4-5,9H2,1-3H3/q+1.
What are the key properties of [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
[7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium has a molecular weight of 369.29 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium is sourced from PubChem (CID 69207534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).