2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide

C22H39F6NO — CID 4674729

IUPAC2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H39F6NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-20(30)22(27,28)21(25,26)19(23)24/h19H,2-18H2,1H3,(H,29,30)
InChIKeyRYAVHYZKNZZTCG-UHFFFAOYSA-N
MW447.55 g/mol
LogP7.90
Rot. Bonds20

About 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide

2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide (PubChem CID 4674729) has the molecular formula C22H39F6NO and a molecular weight of 447.55 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide
PubChem CID4674729
Molecular FormulaC22H39F6NO
Molecular Weight447.55 g/mol
Exact Mass447.29
IUPAC Name2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H39F6NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-20(30)22(27,28)21(25,26)19(23)24/h19H,2-18H2,1H3,(H,29,30)
InChIKeyRYAVHYZKNZZTCG-UHFFFAOYSA-N
XLogP7.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-hexylnonanamide
CID 3090456
9-chloro-N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3616620
11-chloro-N-decyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanamide
CID 4106217
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-undecylnonanamide
CID 3948802
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
N-decyl-2,2-bis(trifluoromethyl)butanamide
CID 5023706
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide (CID 4674729) is 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide is CCCCCCCCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide?
The InChIKey is RYAVHYZKNZZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F6NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-20(30)22(27,28)21(25,26)19(23)24/h19H,2-18H2,1H3,(H,29,30).
What are the key properties of 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide?
2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide has a molecular weight of 447.55 g/mol, XLogP of 7.90, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide is sourced from PubChem (CID 4674729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).