CID 71077822

C16H17BrF2N2O3 — CID 71077822

IUPAC—
SMILESNC1=NCC(F)(F)[C@]2(C[C@@]3(CCCOC3)Oc3ccc(Br)cc32)O1
InChIInChI=1S/C16H17BrF2N2O3/c17-10-2-3-12-11(6-10)15(16(18,19)8-21-13(20)24-15)7-14(23-12)4-1-5-22-9-14/h2-3,6H,1,4-5,7-9H2,(H2,20,21)/t14-,15-/m1/s1
InChIKeyIIAFEPCIWDYJHH-HUUCEWRRSA-N
MW403.22 g/mol
LogP2.96
Rot. Bonds

About CID 71077822

CID 71077822 (PubChem CID 71077822) has the molecular formula C16H17BrF2N2O3 and a molecular weight of 403.22 g/mol.

Molecular Properties

Compound NameCID 71077822
PubChem CID71077822
Molecular FormulaC16H17BrF2N2O3
Molecular Weight403.22 g/mol
Exact Mass402.04
IUPAC Name—
SMILESNC1=NCC(F)(F)[C@]2(C[C@@]3(CCCOC3)Oc3ccc(Br)cc32)O1
InChIInChI=1S/C16H17BrF2N2O3/c17-10-2-3-12-11(6-10)15(16(18,19)8-21-13(20)24-15)7-14(23-12)4-1-5-22-9-14/h2-3,6H,1,4-5,7-9H2,(H2,20,21)/t14-,15-/m1/s1
InChIKeyIIAFEPCIWDYJHH-HUUCEWRRSA-N
XLogP2.96
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 71077822?
The IUPAC name of CID 71077822 (CID 71077822) is not available.
What is the SMILES notation for CID 71077822?
The canonical SMILES for CID 71077822 is NC1=NCC(F)(F)[C@]2(C[C@@]3(CCCOC3)Oc3ccc(Br)cc32)O1.
What is the InChIKey of CID 71077822?
The InChIKey is IIAFEPCIWDYJHH-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H17BrF2N2O3/c17-10-2-3-12-11(6-10)15(16(18,19)8-21-13(20)24-15)7-14(23-12)4-1-5-22-9-14/h2-3,6H,1,4-5,7-9H2,(H2,20,21)/t14-,15-/m1/s1.
What are the key properties of CID 71077822?
CID 71077822 has a molecular weight of 403.22 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71077822 is sourced from PubChem (CID 71077822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).