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

C11H6F11NO — CID 87192436

IUPAC2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H6F11NO/c12-7(13)24-6-3-4(1-2-5(6)23)8(14,10(17,18)19)9(15,16)11(20,21)22/h1-3,7H,23H2
InChIKeyQXACREXPILIIBN-UHFFFAOYSA-N
MW377.15 g/mol
LogP4.79
Rot. Bonds4

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

2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline (PubChem CID 87192436) has the molecular formula C11H6F11NO and a molecular weight of 377.15 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
PubChem CID87192436
Molecular FormulaC11H6F11NO
Molecular Weight377.15 g/mol
Exact Mass377.03
IUPAC Name2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H6F11NO/c12-7(13)24-6-3-4(1-2-5(6)23)8(14,10(17,18)19)9(15,16)11(20,21)22/h1-3,7H,23H2
InChIKeyQXACREXPILIIBN-UHFFFAOYSA-N
XLogP4.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)aniline;4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)aniline
CID 158642644
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2-tetrafluoroethoxy)aniline
CID 145258328
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
CID 58297453
2-(difluoromethoxy)-4-(trifluoromethoxy)aniline
CID 134617226
4-chloro-2-(difluoromethoxy)aniline
CID 19439738
2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89215606
2-(difluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171384957
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylaniline
CID 129018154
4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine
CID 138563376
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 87631037
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
2-cyclohexyloxy-4-(trifluoromethyl)aniline
CID 162679508

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
The IUPAC name of 2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline (CID 87192436) is 2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline.
What is the SMILES notation for 2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
The canonical SMILES for 2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline is Nc1ccc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
The InChIKey is QXACREXPILIIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F11NO/c12-7(13)24-6-3-4(1-2-5(6)23)8(14,10(17,18)19)9(15,16)11(20,21)22/h1-3,7H,23H2.
What are the key properties of 2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline?
2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline has a molecular weight of 377.15 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline is sourced from PubChem (CID 87192436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).