N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide

C13H12F7NO — CID 123283645

IUPACN-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC=O
InChIInChI=1S/C13H12F7NO/c1-3-8-5-9(4-7(2)10(8)21-6-22)11(14,12(15,16)17)13(18,19)20/h4-6H,3H2,1-2H3,(H,21,22)
InChIKeyCYWCEPDQFRNIBS-UHFFFAOYSA-N
MW331.23 g/mol
LogP4.42
Rot. Bonds4

About N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide

N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide (PubChem CID 123283645) has the molecular formula C13H12F7NO and a molecular weight of 331.23 g/mol. Its IUPAC name is N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide
PubChem CID123283645
Molecular FormulaC13H12F7NO
Molecular Weight331.23 g/mol
Exact Mass331.08
IUPAC NameN-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC=O
InChIInChI=1S/C13H12F7NO/c1-3-8-5-9(4-7(2)10(8)21-6-22)11(14,12(15,16)17)13(18,19)20/h4-6H,3H2,1-2H3,(H,21,22)
InChIKeyCYWCEPDQFRNIBS-UHFFFAOYSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide?
The IUPAC name of N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide (CID 123283645) is N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide.
What is the SMILES notation for N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide?
The canonical SMILES for N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC=O.
What is the InChIKey of N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide?
The InChIKey is CYWCEPDQFRNIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F7NO/c1-3-8-5-9(4-7(2)10(8)21-6-22)11(14,12(15,16)17)13(18,19)20/h4-6H,3H2,1-2H3,(H,21,22).
What are the key properties of N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide?
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide has a molecular weight of 331.23 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide is sourced from PubChem (CID 123283645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).