(2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide

C20H29ClF3NO3 — CID 129057530

IUPAC(2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide
SMILESC[C@@](C(=O)NCCOCCOCCCCCCCl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H29ClF3NO3/c1-19(20(22,23)24,17-9-5-4-6-10-17)18(26)25-12-14-28-16-15-27-13-8-3-2-7-11-21/h4-6,9-10H,2-3,7-8,11-16H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyRPRQBCOAUMQRNU-IBGZPJMESA-N
MW423.90 g/mol
LogP4.46
Rot. Bonds14

About (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide

(2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide (PubChem CID 129057530) has the molecular formula C20H29ClF3NO3 and a molecular weight of 423.90 g/mol. Its IUPAC name is (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide
PubChem CID129057530
Molecular FormulaC20H29ClF3NO3
Molecular Weight423.90 g/mol
Exact Mass423.18
IUPAC Name(2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide
SMILESC[C@@](C(=O)NCCOCCOCCCCCCCl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H29ClF3NO3/c1-19(20(22,23)24,17-9-5-4-6-10-17)18(26)25-12-14-28-16-15-27-13-8-3-2-7-11-21/h4-6,9-10H,2-3,7-8,11-16H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyRPRQBCOAUMQRNU-IBGZPJMESA-N
XLogP4.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 170540587
2-amino-N-[2-(2-methoxyethoxy)ethyl]-2-phenylpropanamide
CID 55078489
1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea
CID 75972519
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-(dimethylamino)acetamide
CID 170368379
N-[2-[2-(2-chloroethoxy)ethoxy]ethyl]benzamide
CID 126723293
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]decanamide
CID 129058822
2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 134694956
tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 153344874
tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethyl]-N-methylcarbamate
CID 170368371
1-(2-chloroethyl)-3-(1,1,1-trifluoro-2-phenylpropan-2-yl)urea
CID 57218547
N-[2-[2-(7-chloroheptoxy)ethoxy]ethyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102440670

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide?
The IUPAC name of (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide (CID 129057530) is (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide is C[C@@](C(=O)NCCOCCOCCCCCCCl)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide?
The InChIKey is RPRQBCOAUMQRNU-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29ClF3NO3/c1-19(20(22,23)24,17-9-5-4-6-10-17)18(26)25-12-14-28-16-15-27-13-8-3-2-7-11-21/h4-6,9-10H,2-3,7-8,11-16H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide?
(2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide has a molecular weight of 423.90 g/mol, XLogP of 4.46, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide is sourced from PubChem (CID 129057530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).