4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline

C9H5BrClF6N — CID 23064971

IUPAC4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)Br)cc1Cl
InChIInChI=1S/C9H5BrClF6N/c10-8(13,14)7(12,9(15,16)17)4-1-2-6(18)5(11)3-4/h1-3H,18H2
InChIKeyQRBQFINTGMHAPN-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.64
Rot. Bonds2

About 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline

4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline (PubChem CID 23064971) has the molecular formula C9H5BrClF6N and a molecular weight of 356.49 g/mol. Its IUPAC name is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline.

Molecular Properties

Compound Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline
PubChem CID23064971
Molecular FormulaC9H5BrClF6N
Molecular Weight356.49 g/mol
Exact Mass354.92
IUPAC Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)Br)cc1Cl
InChIInChI=1S/C9H5BrClF6N/c10-8(13,14)7(12,9(15,16)17)4-1-2-6(18)5(11)3-4/h1-3H,18H2
InChIKeyQRBQFINTGMHAPN-UHFFFAOYSA-N
XLogP4.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline?
The IUPAC name of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline (CID 23064971) is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline.
What is the SMILES notation for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline?
The canonical SMILES for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline is Nc1ccc(C(F)(C(F)(F)F)C(F)(F)Br)cc1Cl.
What is the InChIKey of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline?
The InChIKey is QRBQFINTGMHAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF6N/c10-8(13,14)7(12,9(15,16)17)4-1-2-6(18)5(11)3-4/h1-3H,18H2.
What are the key properties of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline?
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline has a molecular weight of 356.49 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloroaniline is sourced from PubChem (CID 23064971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).