N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide

C16H16Cl2FNOS — CID 112764256

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide
SMILESCC(NC(=O)CCCc1cccs1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2FNOS/c1-10(12-8-15(19)14(18)9-13(12)17)20-16(21)6-2-4-11-5-3-7-22-11/h3,5,7-10H,2,4,6H2,1H3,(H,20,21)
InChIKeyLZGQLLGTQRBPTG-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.39
Rot. Bonds6

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide (PubChem CID 112764256) has the molecular formula C16H16Cl2FNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide
PubChem CID112764256
Molecular FormulaC16H16Cl2FNOS
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide
SMILESCC(NC(=O)CCCc1cccs1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2FNOS/c1-10(12-8-15(19)14(18)9-13(12)17)20-16(21)6-2-4-11-5-3-7-22-11/h3,5,7-10H,2,4,6H2,1H3,(H,20,21)
InChIKeyLZGQLLGTQRBPTG-UHFFFAOYSA-N
XLogP5.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-aminophenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 43297812
7-amino-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]heptanamide;hydrochloride
CID 119686390
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686394
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 51726837
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 51726838
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 9477807
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 51212418
N-(1-chloro-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide
CID 106354910
N-(4-bromobutan-2-yl)-4-thiophen-2-ylbutanamide
CID 83179701
tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate
CID 9187263
N-(1-bromo-4-methylpentan-3-yl)-4-thiophen-2-ylbutanamide
CID 106355352
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 112764247

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide (CID 112764256) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide is CC(NC(=O)CCCc1cccs1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide?
The InChIKey is LZGQLLGTQRBPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNOS/c1-10(12-8-15(19)14(18)9-13(12)17)20-16(21)6-2-4-11-5-3-7-22-11/h3,5,7-10H,2,4,6H2,1H3,(H,20,21).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide has a molecular weight of 360.28 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 112764256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).