N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide

C16H18ClF14NO — CID 3423013

IUPACN,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide
SMILESCCCCN(CCCC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H18ClF14NO/c1-3-5-7-32(8-6-4-2)9(33)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(17,30)31/h3-8H2,1-2H3
InChIKeyYSQORDLLBICUHR-UHFFFAOYSA-N
MW541.75 g/mol
LogP7.06
Rot. Bonds13

About N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide

N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide (PubChem CID 3423013) has the molecular formula C16H18ClF14NO and a molecular weight of 541.75 g/mol. Its IUPAC name is N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide.

Molecular Properties

Compound NameN,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide
PubChem CID3423013
Molecular FormulaC16H18ClF14NO
Molecular Weight541.75 g/mol
Exact Mass541.09
IUPAC NameN,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide
SMILESCCCCN(CCCC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H18ClF14NO/c1-3-5-7-32(8-6-4-2)9(33)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(17,30)31/h3-8H2,1-2H3
InChIKeyYSQORDLLBICUHR-UHFFFAOYSA-N
XLogP7.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide?
The IUPAC name of N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide (CID 3423013) is N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide.
What is the SMILES notation for N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide?
The canonical SMILES for N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide is CCCCN(CCCC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide?
The InChIKey is YSQORDLLBICUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF14NO/c1-3-5-7-32(8-6-4-2)9(33)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(17,30)31/h3-8H2,1-2H3.
What are the key properties of N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide?
N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide has a molecular weight of 541.75 g/mol, XLogP of 7.06, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide is sourced from PubChem (CID 3423013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).