2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide

C14H16ClFN2O — CID 82102637

IUPAC2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
SMILESCC(Cl)C(=O)N(CCC#N)CCc1ccc(F)cc1
InChIInChI=1S/C14H16ClFN2O/c1-11(15)14(19)18(9-2-8-17)10-7-12-3-5-13(16)6-4-12/h3-6,11H,2,7,9-10H2,1H3
InChIKeyBANWCCBFHAVASL-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.74
Rot. Bonds6

About 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide

2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide (PubChem CID 82102637) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
PubChem CID82102637
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
SMILESCC(Cl)C(=O)N(CCC#N)CCc1ccc(F)cc1
InChIInChI=1S/C14H16ClFN2O/c1-11(15)14(19)18(9-2-8-17)10-7-12-3-5-13(16)6-4-12/h3-6,11H,2,7,9-10H2,1H3
InChIKeyBANWCCBFHAVASL-UHFFFAOYSA-N
XLogP2.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)propanamide
CID 82102572
2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide
CID 82102552
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide
CID 82102588
3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile
CID 62035070
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 54940564
N-(2-cyanoethyl)-N-(2-phenylethyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 54790525
2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 82102631
3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 61114533
2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790334
N,N-bis(2-cyanoethyl)-2-methylbutanamide
CID 4627836
N-(2-cyanoethyl)-N-(2-phenylethyl)-4-propan-2-yloxybenzamide
CID 54790398
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 114926898

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide (CID 82102637) is 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide is CC(Cl)C(=O)N(CCC#N)CCc1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is BANWCCBFHAVASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-11(15)14(19)18(9-2-8-17)10-7-12-3-5-13(16)6-4-12/h3-6,11H,2,7,9-10H2,1H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide?
2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 282.75 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 82102637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).