N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide

C14H29FN2O3S — CID 166678580

IUPACN-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide
SMILESCC(C)NCCOCCOC(C)C(F)CNC(=O)C(C)S
InChIInChI=1S/C14H29FN2O3S/c1-10(2)16-5-6-19-7-8-20-11(3)13(15)9-17-14(18)12(4)21/h10-13,16,21H,5-9H2,1-4H3,(H,17,18)
InChIKeySKHAESILPWMTPV-UHFFFAOYSA-N
MW324.46 g/mol
LogP1.18
Rot. Bonds12

About N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide

N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide (PubChem CID 166678580) has the molecular formula C14H29FN2O3S and a molecular weight of 324.46 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide
PubChem CID166678580
Molecular FormulaC14H29FN2O3S
Molecular Weight324.46 g/mol
Exact Mass324.19
IUPAC NameN-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide
SMILESCC(C)NCCOCCOC(C)C(F)CNC(=O)C(C)S
InChIInChI=1S/C14H29FN2O3S/c1-10(2)16-5-6-19-7-8-20-11(3)13(15)9-17-14(18)12(4)21/h10-13,16,21H,5-9H2,1-4H3,(H,17,18)
InChIKeySKHAESILPWMTPV-UHFFFAOYSA-N
XLogP1.18
TPSA59.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide?
The IUPAC name of N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide (CID 166678580) is N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide is CC(C)NCCOCCOC(C)C(F)CNC(=O)C(C)S.
What is the InChIKey of N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide?
The InChIKey is SKHAESILPWMTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29FN2O3S/c1-10(2)16-5-6-19-7-8-20-11(3)13(15)9-17-14(18)12(4)21/h10-13,16,21H,5-9H2,1-4H3,(H,17,18).
What are the key properties of N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide?
N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide has a molecular weight of 324.46 g/mol, XLogP of 1.18, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butyl]-2-sulfanylpropanamide is sourced from PubChem (CID 166678580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).