(4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide

C10H19F2NO2 — CID 87104000

IUPAC(4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide
SMILESCCC[C@H](C)C(O)C(F)(F)C(=O)NCC
InChIInChI=1S/C10H19F2NO2/c1-4-6-7(3)8(14)10(11,12)9(15)13-5-2/h7-8,14H,4-6H2,1-3H3,(H,13,15)/t7-,8?/m0/s1
InChIKeyYKBUWXXUUAXPAR-JAMMHHFISA-N
MW223.26 g/mol
LogP1.55
Rot. Bonds6

About (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide

(4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide (PubChem CID 87104000) has the molecular formula C10H19F2NO2 and a molecular weight of 223.26 g/mol. Its IUPAC name is (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide.

Molecular Properties

Compound Name(4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide
PubChem CID87104000
Molecular FormulaC10H19F2NO2
Molecular Weight223.26 g/mol
Exact Mass223.14
IUPAC Name(4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide
SMILESCCC[C@H](C)C(O)C(F)(F)C(=O)NCC
InChIInChI=1S/C10H19F2NO2/c1-4-6-7(3)8(14)10(11,12)9(15)13-5-2/h7-8,14H,4-6H2,1-3H3,(H,13,15)/t7-,8?/m0/s1
InChIKeyYKBUWXXUUAXPAR-JAMMHHFISA-N
XLogP1.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide?
The IUPAC name of (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide (CID 87104000) is (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide.
What is the SMILES notation for (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide?
The canonical SMILES for (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide is CCC[C@H](C)C(O)C(F)(F)C(=O)NCC.
What is the InChIKey of (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide?
The InChIKey is YKBUWXXUUAXPAR-JAMMHHFISA-N. The full InChI is InChI=1S/C10H19F2NO2/c1-4-6-7(3)8(14)10(11,12)9(15)13-5-2/h7-8,14H,4-6H2,1-3H3,(H,13,15)/t7-,8?/m0/s1.
What are the key properties of (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide?
(4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide has a molecular weight of 223.26 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide is sourced from PubChem (CID 87104000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).