aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

C18H13F14IN2 — CID 157238423

IUPACaniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESFC(F)(F)C(F)(I)C(F)(F)F.Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.Nc1ccccc1
InChIInChI=1S/C9H6F7N.C6H7N.C3F7I/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(17)4-2-5;7-6-4-2-1-3-5-6;4-1(11,2(5,6)7)3(8,9)10/h1-4H,17H2;1-5H,7H2;
InChIKeyAUXNICKCECNOEP-UHFFFAOYSA-N
MW650.19 g/mol
LogP8.04
Rot. Bonds1

About aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (PubChem CID 157238423) has the molecular formula C18H13F14IN2 and a molecular weight of 650.19 g/mol. Its IUPAC name is aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.

Molecular Properties

Compound Nameaniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
PubChem CID157238423
Molecular FormulaC18H13F14IN2
Molecular Weight650.19 g/mol
Exact Mass649.99
IUPAC Nameaniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESFC(F)(F)C(F)(I)C(F)(F)F.Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.Nc1ccccc1
InChIInChI=1S/C9H6F7N.C6H7N.C3F7I/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(17)4-2-5;7-6-4-2-1-3-5-6;4-1(11,2(5,6)7)3(8,9)10/h1-4H,17H2;1-5H,7H2;
InChIKeyAUXNICKCECNOEP-UHFFFAOYSA-N
XLogP8.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.19
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The IUPAC name of aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (CID 157238423) is aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.
What is the SMILES notation for aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The canonical SMILES for aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is FC(F)(F)C(F)(I)C(F)(F)F.Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.Nc1ccccc1.
What is the InChIKey of aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The InChIKey is AUXNICKCECNOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F7N.C6H7N.C3F7I/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(17)4-2-5;7-6-4-2-1-3-5-6;4-1(11,2(5,6)7)3(8,9)10/h1-4H,17H2;1-5H,7H2;.
What are the key properties of aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline has a molecular weight of 650.19 g/mol, XLogP of 8.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1,1,1,2,3,3,3-heptafluoro-2-iodopropane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is sourced from PubChem (CID 157238423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).