CID 71077758

C16H17BrF2N2O3 — CID 71077758

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+/m0/s1
InChIKeyIIAFEPCIWDYJHH-LSDHHAIUSA-N
MW403.22 g/mol
LogP2.96
Rot. Bonds

About CID 71077758

CID 71077758 (PubChem CID 71077758) has the molecular formula C16H17BrF2N2O3 and a molecular weight of 403.22 g/mol.

Molecular Properties

Compound NameCID 71077758
PubChem CID71077758
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+/m0/s1
InChIKeyIIAFEPCIWDYJHH-LSDHHAIUSA-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 71077758?
The IUPAC name of CID 71077758 (CID 71077758) is not available.
What is the SMILES notation for CID 71077758?
The canonical SMILES for CID 71077758 is NC1=NCC(F)(F)[C@]2(C[C@]3(CCCOC3)Oc3ccc(Br)cc32)O1.
What is the InChIKey of CID 71077758?
The InChIKey is IIAFEPCIWDYJHH-LSDHHAIUSA-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+/m0/s1.
What are the key properties of CID 71077758?
CID 71077758 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 71077758 is sourced from PubChem (CID 71077758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).