(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide

C14H14ClFN2O2S — CID 96533567

IUPAC(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
SMILESC[C@@H](Oc1ccc(F)cc1Cl)C(=O)N[C@@]1(C#N)CCSC1
InChIInChI=1S/C14H14ClFN2O2S/c1-9(20-12-3-2-10(16)6-11(12)15)13(19)18-14(7-17)4-5-21-8-14/h2-3,6,9H,4-5,8H2,1H3,(H,18,19)/t9-,14-/m1/s1
InChIKeyVFLIKWNXRMOYHG-YMTOWFKASA-N
MW328.80 g/mol
LogP2.76
Rot. Bonds4

About (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide

(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide (PubChem CID 96533567) has the molecular formula C14H14ClFN2O2S and a molecular weight of 328.80 g/mol. Its IUPAC name is (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
PubChem CID96533567
Molecular FormulaC14H14ClFN2O2S
Molecular Weight328.80 g/mol
Exact Mass328.04
IUPAC Name(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
SMILESC[C@@H](Oc1ccc(F)cc1Cl)C(=O)N[C@@]1(C#N)CCSC1
InChIInChI=1S/C14H14ClFN2O2S/c1-9(20-12-3-2-10(16)6-11(12)15)13(19)18-14(7-17)4-5-21-8-14/h2-3,6,9H,4-5,8H2,1H3,(H,18,19)/t9-,14-/m1/s1
InChIKeyVFLIKWNXRMOYHG-YMTOWFKASA-N
XLogP2.76
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 7872711
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
2-(2-chloro-4-fluorophenoxy)-N-(4-methylcyclohexyl)propanamide
CID 78840990
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 96533534
2-(2-chloro-4-fluorophenoxy)-N-(2,4-dichlorophenyl)propanamide
CID 112778697
(3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid
CID 125148794
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(2S)-4-methoxybutan-2-yl]propanamide
CID 96532897
2-(2-bromo-4-methylphenoxy)-N-(1-cyanocyclopentyl)propanamide
CID 87017606
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
(2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
CID 96560802

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide?
The IUPAC name of (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide (CID 96533567) is (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide.
What is the SMILES notation for (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide?
The canonical SMILES for (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide is C[C@@H](Oc1ccc(F)cc1Cl)C(=O)N[C@@]1(C#N)CCSC1.
What is the InChIKey of (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide?
The InChIKey is VFLIKWNXRMOYHG-YMTOWFKASA-N. The full InChI is InChI=1S/C14H14ClFN2O2S/c1-9(20-12-3-2-10(16)6-11(12)15)13(19)18-14(7-17)4-5-21-8-14/h2-3,6,9H,4-5,8H2,1H3,(H,18,19)/t9-,14-/m1/s1.
What are the key properties of (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide?
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide has a molecular weight of 328.80 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chloro-4-fluorophenoxy)-N-[(3R)-3-cyanothiolan-3-yl]propanamide is sourced from PubChem (CID 96533567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).