2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline

C10H6F9N — CID 174841503

IUPAC2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
SMILESNc1ccccc1C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F9N/c11-7(9(14,15)16,8(12,13)10(17,18)19)5-3-1-2-4-6(5)20/h1-4H,20H2
InChIKeyOIVBAUGQBYCDEC-UHFFFAOYSA-N
MW311.15 g/mol
LogP4.19
Rot. Bonds2

About 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline

2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline (PubChem CID 174841503) has the molecular formula C10H6F9N and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline.

Molecular Properties

Compound Name2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
PubChem CID174841503
Molecular FormulaC10H6F9N
Molecular Weight311.15 g/mol
Exact Mass311.04
IUPAC Name2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
SMILESNc1ccccc1C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F9N/c11-7(9(14,15)16,8(12,13)10(17,18)19)5-3-1-2-4-6(5)20/h1-4H,20H2
InChIKeyOIVBAUGQBYCDEC-UHFFFAOYSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro(iodo)methyl]aniline
CID 167085187
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CID 174893224
2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline
CID 87432077
3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline
CID 54502492
2-tert-butylaniline
CID 159041627
2-(2-aminophenyl)-2,2-difluoroacetyl fluoride
CID 175416432
2-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline
CID 139854943
1H-indole;2-(trifluoromethyl)aniline
CID 158161787
2-(2-aminophenyl)-2-methylpropanenitrile
CID 59934957
2-[bis(2-aminophenyl)-phenylmethyl]aniline
CID 18354124
2-[2-[4-[2-(2-aminophenyl)propan-2-yl]phenyl]propan-2-yl]aniline
CID 18997970
2-(1-cyclopentyl-1-fluoroethyl)aniline
CID 115025381

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
The IUPAC name of 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline (CID 174841503) is 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline.
What is the SMILES notation for 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
The canonical SMILES for 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline is Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
The InChIKey is OIVBAUGQBYCDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F9N/c11-7(9(14,15)16,8(12,13)10(17,18)19)5-3-1-2-4-6(5)20/h1-4H,20H2.
What are the key properties of 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline has a molecular weight of 311.15 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline is sourced from PubChem (CID 174841503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).