3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

C9H4Cl2F7NO — CID 15404608

IUPAC3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
SMILESNc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C9H4Cl2F7NO/c10-2-1-3(19)5(12)4(11)6(2)20-9(17,18)7(13)8(14,15)16/h1,7H,19H2
InChIKeyIESKMXZVWJJXPA-UHFFFAOYSA-N
MW346.03 g/mol
LogP4.59
Rot. Bonds3

About 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline (PubChem CID 15404608) has the molecular formula C9H4Cl2F7NO and a molecular weight of 346.03 g/mol. Its IUPAC name is 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline.

Molecular Properties

Compound Name3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
PubChem CID15404608
Molecular FormulaC9H4Cl2F7NO
Molecular Weight346.03 g/mol
Exact Mass344.96
IUPAC Name3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
SMILESNc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C9H4Cl2F7NO/c10-2-1-3(19)5(12)4(11)6(2)20-9(17,18)7(13)8(14,15)16/h1,7H,19H2
InChIKeyIESKMXZVWJJXPA-UHFFFAOYSA-N
XLogP4.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.03
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The IUPAC name of 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline (CID 15404608) is 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline.
What is the SMILES notation for 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The canonical SMILES for 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline is Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F.
What is the InChIKey of 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The InChIKey is IESKMXZVWJJXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F7NO/c10-2-1-3(19)5(12)4(11)6(2)20-9(17,18)7(13)8(14,15)16/h1,7H,19H2.
What are the key properties of 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline has a molecular weight of 346.03 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline is sourced from PubChem (CID 15404608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).