ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate

C19H21ClFNO2 — CID 134103865

IUPACethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate
SMILESCCOC(=O)CCCNC(c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C19H21ClFNO2/c1-2-24-18(23)7-4-12-22-19(14-8-10-16(20)11-9-14)15-5-3-6-17(21)13-15/h3,5-6,8-11,13,19,22H,2,4,7,12H2,1H3
InChIKeyDEDFAJXURFYVIB-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.50
Rot. Bonds8

About ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate

ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate (PubChem CID 134103865) has the molecular formula C19H21ClFNO2 and a molecular weight of 349.83 g/mol. Its IUPAC name is ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate
PubChem CID134103865
Molecular FormulaC19H21ClFNO2
Molecular Weight349.83 g/mol
Exact Mass349.12
IUPAC Nameethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate
SMILESCCOC(=O)CCCNC(c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C19H21ClFNO2/c1-2-24-18(23)7-4-12-22-19(14-8-10-16(20)11-9-14)15-5-3-6-17(21)13-15/h3,5-6,8-11,13,19,22H,2,4,7,12H2,1H3
InChIKeyDEDFAJXURFYVIB-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.50
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

ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate
CID 4167460
ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride
CID 163342772
ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate
CID 56697030
ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate
CID 64578328
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 64577944
N-[(4-chloro-3-methylphenyl)-(3-fluorophenyl)methyl]ethanamine
CID 115792045
N-[(3,4-dimethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43494013
N-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]ethanamine
CID 43492851
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate (CID 134103865) is ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate is CCOC(=O)CCCNC(c1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate?
The InChIKey is DEDFAJXURFYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO2/c1-2-24-18(23)7-4-12-22-19(14-8-10-16(20)11-9-14)15-5-3-6-17(21)13-15/h3,5-6,8-11,13,19,22H,2,4,7,12H2,1H3.
What are the key properties of ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate?
ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate has a molecular weight of 349.83 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate is sourced from PubChem (CID 134103865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).