N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine

C17H15F2N3 — CID 171504400

IUPACN-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine
SMILESC[C@@H](Nc1cnnc2ccccc12)c1cccc(C(F)F)c1
InChIInChI=1S/C17H15F2N3/c1-11(12-5-4-6-13(9-12)17(18)19)21-16-10-20-22-15-8-3-2-7-14(15)16/h2-11,17H,1H3,(H,21,22)/t11-/m1/s1
InChIKeyRTPVJSSEDCIIGC-LLVKDONJSA-N
MW299.32 g/mol
LogP4.74
Rot. Bonds4

About N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine (PubChem CID 171504400) has the molecular formula C17H15F2N3 and a molecular weight of 299.32 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine
PubChem CID171504400
Molecular FormulaC17H15F2N3
Molecular Weight299.32 g/mol
Exact Mass299.12
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine
SMILESC[C@@H](Nc1cnnc2ccccc12)c1cccc(C(F)F)c1
InChIInChI=1S/C17H15F2N3/c1-11(12-5-4-6-13(9-12)17(18)19)21-16-10-20-22-15-8-3-2-7-14(15)16/h2-11,17H,1H3,(H,21,22)/t11-/m1/s1
InChIKeyRTPVJSSEDCIIGC-LLVKDONJSA-N
XLogP4.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine (CID 171504400) is N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine is C[C@@H](Nc1cnnc2ccccc12)c1cccc(C(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine?
The InChIKey is RTPVJSSEDCIIGC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15F2N3/c1-11(12-5-4-6-13(9-12)17(18)19)21-16-10-20-22-15-8-3-2-7-14(15)16/h2-11,17H,1H3,(H,21,22)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine has a molecular weight of 299.32 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]cinnolin-4-amine is sourced from PubChem (CID 171504400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).