N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide

C13H16F9NO — CID 21020749

IUPACN-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide
SMILESC=CC(=O)N(CCCC)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F9NO/c1-4-6-7-23(9(24)5-2)8(3)10(14,15)11(16,17)12(18,19)13(20,21)22/h5,8H,2,4,6-7H2,1,3H3
InChIKeyGCZMJWFXRVUCCV-UHFFFAOYSA-N
MW373.26 g/mol
LogP4.66
Rot. Bonds8

About N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide

N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide (PubChem CID 21020749) has the molecular formula C13H16F9NO and a molecular weight of 373.26 g/mol. Its IUPAC name is N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide
PubChem CID21020749
Molecular FormulaC13H16F9NO
Molecular Weight373.26 g/mol
Exact Mass373.11
IUPAC NameN-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide
SMILESC=CC(=O)N(CCCC)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F9NO/c1-4-6-7-23(9(24)5-2)8(3)10(14,15)11(16,17)12(18,19)13(20,21)22/h5,8H,2,4,6-7H2,1,3H3
InChIKeyGCZMJWFXRVUCCV-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide?
The IUPAC name of N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide (CID 21020749) is N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide.
What is the SMILES notation for N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide?
The canonical SMILES for N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide is C=CC(=O)N(CCCC)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide?
The InChIKey is GCZMJWFXRVUCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F9NO/c1-4-6-7-23(9(24)5-2)8(3)10(14,15)11(16,17)12(18,19)13(20,21)22/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide?
N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide has a molecular weight of 373.26 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide is sourced from PubChem (CID 21020749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).