5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide

C17H17ClFNO3 — CID 94049074

IUPAC5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2F)cc1OC
InChIInChI=1S/C17H17ClFNO3/c1-10(11-4-7-15(22-2)16(8-11)23-3)20-17(21)13-9-12(18)5-6-14(13)19/h4-10H,1-3H3,(H,20,21)/t10-/m0/s1
InChIKeyPCINQEMBIUEHNF-JTQLQIEISA-N
MW337.78 g/mol
LogP3.99
Rot. Bonds5

About 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide

5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide (PubChem CID 94049074) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
PubChem CID94049074
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Name5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2F)cc1OC
InChIInChI=1S/C17H17ClFNO3/c1-10(11-4-7-15(22-2)16(8-11)23-3)20-17(21)13-9-12(18)5-6-14(13)19/h4-10H,1-3H3,(H,20,21)/t10-/m0/s1
InChIKeyPCINQEMBIUEHNF-JTQLQIEISA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,5-difluorobenzamide
CID 28560307
2,4-dichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 16574257
5-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-2-fluorobenzamide
CID 60674629
5-chloro-2-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92538270
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
5-chloro-N-[1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 60674500
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-methoxybenzamide
CID 43297510
2-bromo-5-chloro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 78890426
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide
CID 42563500
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407
2,4-dichloro-5-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 18275060
5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 94049155

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide?
The IUPAC name of 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide (CID 94049074) is 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide?
The canonical SMILES for 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide is COc1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2F)cc1OC.
What is the InChIKey of 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide?
The InChIKey is PCINQEMBIUEHNF-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-10(11-4-7-15(22-2)16(8-11)23-3)20-17(21)13-9-12(18)5-6-14(13)19/h4-10H,1-3H3,(H,20,21)/t10-/m0/s1.
What are the key properties of 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide?
5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide has a molecular weight of 337.78 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 94049074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).