3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal

C14H14F7NO — CID 130328584

IUPAC3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NCCC=O
InChIInChI=1S/C14H14F7NO/c1-8-6-10(7-9(2)11(8)22-4-3-5-23)12(15,13(16,17)18)14(19,20)21/h5-7,22H,3-4H2,1-2H3
InChIKeyJNZXBABEJHVTPN-UHFFFAOYSA-N
MW345.26 g/mol
LogP4.59
Rot. Bonds5

About 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal

3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal (PubChem CID 130328584) has the molecular formula C14H14F7NO and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal.

Molecular Properties

Compound Name3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal
PubChem CID130328584
Molecular FormulaC14H14F7NO
Molecular Weight345.26 g/mol
Exact Mass345.10
IUPAC Name3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NCCC=O
InChIInChI=1S/C14H14F7NO/c1-8-6-10(7-9(2)11(8)22-4-3-5-23)12(15,13(16,17)18)14(19,20)21/h5-7,22H,3-4H2,1-2H3
InChIKeyJNZXBABEJHVTPN-UHFFFAOYSA-N
XLogP4.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal?
The IUPAC name of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal (CID 130328584) is 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal.
What is the SMILES notation for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal?
The canonical SMILES for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NCCC=O.
What is the InChIKey of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal?
The InChIKey is JNZXBABEJHVTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F7NO/c1-8-6-10(7-9(2)11(8)22-4-3-5-23)12(15,13(16,17)18)14(19,20)21/h5-7,22H,3-4H2,1-2H3.
What are the key properties of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal?
3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal has a molecular weight of 345.26 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal is sourced from PubChem (CID 130328584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).