4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline

C10H9F6N — CID 12994030

IUPAC4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
SMILESCc1cc(C(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C10H9F6N/c1-5-4-6(2-3-7(5)17)8(9(11,12)13)10(14,15)16/h2-4,8H,17H2,1H3
InChIKeyGSFOEWXMUFGXLB-UHFFFAOYSA-N
MW257.18 g/mol
LogP3.79
Rot. Bonds1

About 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline

4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline (PubChem CID 12994030) has the molecular formula C10H9F6N and a molecular weight of 257.18 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
PubChem CID12994030
Molecular FormulaC10H9F6N
Molecular Weight257.18 g/mol
Exact Mass257.06
IUPAC Name4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
SMILESCc1cc(C(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C10H9F6N/c1-5-4-6(2-3-7(5)17)8(9(11,12)13)10(14,15)16/h2-4,8H,17H2,1H3
InChIKeyGSFOEWXMUFGXLB-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline (CID 12994030) is 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline is Cc1cc(C(C(F)(F)F)C(F)(F)F)ccc1N.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline?
The InChIKey is GSFOEWXMUFGXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6N/c1-5-4-6(2-3-7(5)17)8(9(11,12)13)10(14,15)16/h2-4,8H,17H2,1H3.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline?
4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline has a molecular weight of 257.18 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline is sourced from PubChem (CID 12994030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).