3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline

C10H5ClF9NO — CID 19763428

IUPAC3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(OC(F)(F)C(F)(F)C(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF9NO/c11-5-2-3(21)1-4(9(16,17)18)6(5)22-10(19,20)8(14,15)7(12)13/h1-2,7H,21H2
InChIKeyZVFNJSDHPSFQMJ-UHFFFAOYSA-N
MW361.59 g/mol
LogP4.81
Rot. Bonds4

About 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline

3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline (PubChem CID 19763428) has the molecular formula C10H5ClF9NO and a molecular weight of 361.59 g/mol. Its IUPAC name is 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline
PubChem CID19763428
Molecular FormulaC10H5ClF9NO
Molecular Weight361.59 g/mol
Exact Mass360.99
IUPAC Name3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(OC(F)(F)C(F)(F)C(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF9NO/c11-5-2-3(21)1-4(9(16,17)18)6(5)22-10(19,20)8(14,15)7(12)13/h1-2,7H,21H2
InChIKeyZVFNJSDHPSFQMJ-UHFFFAOYSA-N
XLogP4.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline (CID 19763428) is 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline is Nc1cc(Cl)c(OC(F)(F)C(F)(F)C(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline?
The InChIKey is ZVFNJSDHPSFQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF9NO/c11-5-2-3(21)1-4(9(16,17)18)6(5)22-10(19,20)8(14,15)7(12)13/h1-2,7H,21H2.
What are the key properties of 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline?
3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline has a molecular weight of 361.59 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,1,2,2,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 19763428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).