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

C9H6ClF6NO — CID 53413194

IUPAC3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
SMILESNc1ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF6NO/c10-5-3-4(17)1-2-6(5)18-9(15,16)7(11)8(12,13)14/h1-3,7H,17H2
InChIKeyNVZSCSQYYUTATB-UHFFFAOYSA-N
MW293.59 g/mol
LogP3.79
Rot. Bonds3

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

3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline (PubChem CID 53413194) has the molecular formula C9H6ClF6NO and a molecular weight of 293.59 g/mol. Its IUPAC name is 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline.

Molecular Properties

Compound Name3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
PubChem CID53413194
Molecular FormulaC9H6ClF6NO
Molecular Weight293.59 g/mol
Exact Mass293.00
IUPAC Name3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
SMILESNc1ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF6NO/c10-5-3-4(17)1-2-6(5)18-9(15,16)7(11)8(12,13)14/h1-3,7H,17H2
InChIKeyNVZSCSQYYUTATB-UHFFFAOYSA-N
XLogP3.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The IUPAC name of 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline (CID 53413194) is 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline.
What is the SMILES notation for 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The canonical SMILES for 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline is Nc1ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The InChIKey is NVZSCSQYYUTATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF6NO/c10-5-3-4(17)1-2-6(5)18-9(15,16)7(11)8(12,13)14/h1-3,7H,17H2.
What are the key properties of 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline has a molecular weight of 293.59 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline is sourced from PubChem (CID 53413194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).