N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline

C10H8F7N — CID 158801377

IUPACN-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline
SMILESCN(c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F7N/c1-18(7-5-3-2-4-6-7)8(11,9(12,13)14)10(15,16)17/h2-6H,1H3
InChIKeyITNKNIOHFNIRCY-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.91
Rot. Bonds2

About N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline

N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline (PubChem CID 158801377) has the molecular formula C10H8F7N and a molecular weight of 275.17 g/mol. Its IUPAC name is N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline.

Molecular Properties

Compound NameN-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline
PubChem CID158801377
Molecular FormulaC10H8F7N
Molecular Weight275.17 g/mol
Exact Mass275.05
IUPAC NameN-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline
SMILESCN(c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F7N/c1-18(7-5-3-2-4-6-7)8(11,9(12,13)14)10(15,16)17/h2-6H,1H3
InChIKeyITNKNIOHFNIRCY-UHFFFAOYSA-N
XLogP3.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline?
The IUPAC name of N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline (CID 158801377) is N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline.
What is the SMILES notation for N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline?
The canonical SMILES for N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline is CN(c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline?
The InChIKey is ITNKNIOHFNIRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F7N/c1-18(7-5-3-2-4-6-7)8(11,9(12,13)14)10(15,16)17/h2-6H,1H3.
What are the key properties of N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline?
N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline has a molecular weight of 275.17 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methylaniline is sourced from PubChem (CID 158801377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).