ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate

C21H26FNO2 — CID 54118001

IUPACethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1CC(CCN(C)C)c1ccccc1
InChIInChI=1S/C21H26FNO2/c1-4-25-21(24)20-11-10-19(22)15-18(20)14-17(12-13-23(2)3)16-8-6-5-7-9-16/h5-11,15,17H,4,12-14H2,1-3H3
InChIKeyNLRRLBBTWFZVLT-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.28
Rot. Bonds8

About ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate

ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate (PubChem CID 54118001) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate
PubChem CID54118001
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Nameethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1CC(CCN(C)C)c1ccccc1
InChIInChI=1S/C21H26FNO2/c1-4-25-21(24)20-11-10-19(22)15-18(20)14-17(12-13-23(2)3)16-8-6-5-7-9-16/h5-11,15,17H,4,12-14H2,1-3H3
InChIKeyNLRRLBBTWFZVLT-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
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CID 143556291
6-(dimethylamino)-2-oxo-4-phenylhexanoic acid
CID 57180909
2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878533
ethyl 2-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312815
3-phenylpentyl 2-methylbenzoate
CID 139831989
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 43960854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate?
The IUPAC name of ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate (CID 54118001) is ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate is CCOC(=O)c1ccc(F)cc1CC(CCN(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate?
The InChIKey is NLRRLBBTWFZVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-4-25-21(24)20-11-10-19(22)15-18(20)14-17(12-13-23(2)3)16-8-6-5-7-9-16/h5-11,15,17H,4,12-14H2,1-3H3.
What are the key properties of ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate?
ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate has a molecular weight of 343.44 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylamino)-2-phenylbutyl]-4-fluorobenzoate is sourced from PubChem (CID 54118001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).