4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline

C10H5F10NO — CID 58297453

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C10H5F10NO/c11-7(8(12,13)14,9(15,16)17)4-1-2-5(21)6(3-4)22-10(18,19)20/h1-3H,21H2
InChIKeyHWKOSANXMFQMMT-UHFFFAOYSA-N
MW345.14 g/mol
LogP4.46
Rot. Bonds2

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline (PubChem CID 58297453) has the molecular formula C10H5F10NO and a molecular weight of 345.14 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
PubChem CID58297453
Molecular FormulaC10H5F10NO
Molecular Weight345.14 g/mol
Exact Mass345.02
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C10H5F10NO/c11-7(8(12,13)14,9(15,16)17)4-1-2-5(21)6(3-4)22-10(18,19)20/h1-3H,21H2
InChIKeyHWKOSANXMFQMMT-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2-tetrafluoroethoxy)aniline
CID 145258328
2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
CID 87192436
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-hydroxy-2-(trifluoromethoxy)benzenecarboximidoyl chloride
CID 175302795
4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine
CID 138563376
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 87631037
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethoxy)aniline
CID 89106091
4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline
CID 169476326
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
CID 124639302
4-pent-1-ynyl-2-(trifluoromethoxy)aniline
CID 146198843

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline (CID 58297453) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline is Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)(F)F.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline?
The InChIKey is HWKOSANXMFQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F10NO/c11-7(8(12,13)14,9(15,16)17)4-1-2-5(21)6(3-4)22-10(18,19)20/h1-3H,21H2.
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline has a molecular weight of 345.14 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 58297453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).