2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide

C14H8F12N2O4 — CID 5172635

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H8F12N2O4/c1-32-7-4-5(28(30)31)2-3-6(7)27-9(29)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(15)16/h2-4,8H,1H3,(H,27,29)
InChIKeyCUWSIXQOCSYBQU-UHFFFAOYSA-N
MW496.20 g/mol
LogP4.98
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide (PubChem CID 5172635) has the molecular formula C14H8F12N2O4 and a molecular weight of 496.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide
PubChem CID5172635
Molecular FormulaC14H8F12N2O4
Molecular Weight496.20 g/mol
Exact Mass496.03
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H8F12N2O4/c1-32-7-4-5(28(30)31)2-3-6(7)27-9(29)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(15)16/h2-4,8H,1H3,(H,27,29)
InChIKeyCUWSIXQOCSYBQU-UHFFFAOYSA-N
XLogP4.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.20
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4058445
N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748511
N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
CID 19177842
N-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 3632427
N-(4-tert-butylphenyl)-N'-(2-methoxy-4-nitrophenyl)oxamide
CID 108513014
2,2,3,3,4,4,5,5,5-nonafluoro-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 4102535
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
N'-(3,5-dimethylphenyl)-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108513035
N'-butan-2-yl-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108505403
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide (CID 5172635) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide?
The InChIKey is CUWSIXQOCSYBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F12N2O4/c1-32-7-4-5(28(30)31)2-3-6(7)27-9(29)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(15)16/h2-4,8H,1H3,(H,27,29).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide has a molecular weight of 496.20 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(2-methoxy-4-nitrophenyl)heptanamide is sourced from PubChem (CID 5172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).