5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine

C10H5ClF6N2O — CID 103309949

IUPAC5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(C(C(F)(F)F)C(F)(F)F)nc2cc1Cl
InChIInChI=1S/C10H5ClF6N2O/c11-3-1-5-6(2-4(3)18)20-8(19-5)7(9(12,13)14)10(15,16)17/h1-2,7H,18H2
InChIKeyIPUFJFZYDIOTLZ-UHFFFAOYSA-N
MW318.60 g/mol
LogP4.27
Rot. Bonds1

About 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine

5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine (PubChem CID 103309949) has the molecular formula C10H5ClF6N2O and a molecular weight of 318.60 g/mol. Its IUPAC name is 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine
PubChem CID103309949
Molecular FormulaC10H5ClF6N2O
Molecular Weight318.60 g/mol
Exact Mass318.00
IUPAC Name5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(C(C(F)(F)F)C(F)(F)F)nc2cc1Cl
InChIInChI=1S/C10H5ClF6N2O/c11-3-1-5-6(2-4(3)18)20-8(19-5)7(9(12,13)14)10(15,16)17/h1-2,7H,18H2
InChIKeyIPUFJFZYDIOTLZ-UHFFFAOYSA-N
XLogP4.27
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-propan-2-yl-1,3-benzoxazol-6-amine
CID 115539699
5-chloro-2-[methoxy(phenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539639
5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
CID 115539596
(6-amino-5-chloro-1,3-benzoxazol-2-yl)methanol
CID 91636106
5-chloro-2-(5-methylfuran-3-yl)-1,3-benzoxazol-6-amine
CID 114820837
5-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-6-amine
CID 115539701
5-chloro-2-(2-phenylcyclopropyl)-1,3-benzoxazol-6-amine
CID 115539806
2-(3-bromo-5-chlorophenyl)-5-chloro-1,3-benzoxazol-6-amine
CID 107939135
5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine
CID 113331617
5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine
CID 103220838
5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine
CID 113331594
5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539598

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine (CID 103309949) is 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine is Nc1cc2oc(C(C(F)(F)F)C(F)(F)F)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine?
The InChIKey is IPUFJFZYDIOTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF6N2O/c11-3-1-5-6(2-4(3)18)20-8(19-5)7(9(12,13)14)10(15,16)17/h1-2,7H,18H2.
What are the key properties of 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine?
5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine has a molecular weight of 318.60 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 103309949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).