N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide

C14H12ClF16NO — CID 3534162

IUPACN-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide
SMILESCCCCN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C14H12ClF16NO/c1-3-4-5-32(2)6(33)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h3-5H2,1-2H3
InChIKeyRSIUGQXMRTYXGP-UHFFFAOYSA-N
MW549.68 g/mol
LogP6.52
Rot. Bonds11

About N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide

N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide (PubChem CID 3534162) has the molecular formula C14H12ClF16NO and a molecular weight of 549.68 g/mol. Its IUPAC name is N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide.

Molecular Properties

Compound NameN-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide
PubChem CID3534162
Molecular FormulaC14H12ClF16NO
Molecular Weight549.68 g/mol
Exact Mass549.04
IUPAC NameN-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide
SMILESCCCCN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C14H12ClF16NO/c1-3-4-5-32(2)6(33)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h3-5H2,1-2H3
InChIKeyRSIUGQXMRTYXGP-UHFFFAOYSA-N
XLogP6.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 56.52
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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Related Compounds

N,N-Diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748487
Heptanamide, N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-
CID 4379511
N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 14419739
N,N-diethyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctanamide
CID 325960
3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]-N,N,N-trimethylpropan-1-aminium
CID 3768926
N,N-diethyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanamide
CID 10415070
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-methyl-N-propyloctanamide
CID 87693338
3-[Fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride
CID 88715255
N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 90213863
6-[Methyl-(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
CID 121378944
N-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methyloctanamide
CID 153781782
N-ethyl-N-(trifluoromethyl)octanamide
CID 166041281

Frequently Asked Questions

What is the IUPAC name of N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide?
The IUPAC name of N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide (CID 3534162) is N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide.
What is the SMILES notation for N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide?
The canonical SMILES for N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide is CCCCN(C)C(=O)C(F)(F)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-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide?
The InChIKey is RSIUGQXMRTYXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF16NO/c1-3-4-5-32(2)6(33)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h3-5H2,1-2H3.
What are the key properties of N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide?
N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide has a molecular weight of 549.68 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-methylnonanamide is sourced from PubChem (CID 3534162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).