(2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide

C14H18ClFN2O2 — CID 67518906

IUPAC(2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide
SMILESNC(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFN2O2/c15-12-2-1-9(7-13(12)16)11(14(17)19)8-18-10-3-5-20-6-4-10/h1-2,7,10-11,18H,3-6,8H2,(H2,17,19)/t11-/m1/s1
InChIKeyRVPPPIDFRMXSTN-LLVKDONJSA-N
MW300.76 g/mol
LogP1.82
Rot. Bonds5

About (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide

(2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide (PubChem CID 67518906) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide
PubChem CID67518906
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name(2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide
SMILESNC(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFN2O2/c15-12-2-1-9(7-13(12)16)11(14(17)19)8-18-10-3-5-20-6-4-10/h1-2,7,10-11,18H,3-6,8H2,(H2,17,19)/t11-/m1/s1
InChIKeyRVPPPIDFRMXSTN-LLVKDONJSA-N
XLogP1.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide?
The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide (CID 67518906) is (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide is NC(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide?
The InChIKey is RVPPPIDFRMXSTN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c15-12-2-1-9(7-13(12)16)11(14(17)19)8-18-10-3-5-20-6-4-10/h1-2,7,10-11,18H,3-6,8H2,(H2,17,19)/t11-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide?
(2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide has a molecular weight of 300.76 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-fluorophenyl)-3-(oxan-4-ylamino)propanamide is sourced from PubChem (CID 67518906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).