5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine

C12H14F5N3O — CID 97160979

IUPAC5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
SMILESFC(F)Oc1ccc(N[C@H]2CCN(CC(F)(F)F)C2)nc1
InChIInChI=1S/C12H14F5N3O/c13-11(14)21-9-1-2-10(18-5-9)19-8-3-4-20(6-8)7-12(15,16)17/h1-2,5,8,11H,3-4,6-7H2,(H,18,19)/t8-/m0/s1
InChIKeyVLNFLOBDLPTPFU-QMMMGPOBSA-N
MW311.25 g/mol
LogP2.73
Rot. Bonds5

About 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine

5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine (PubChem CID 97160979) has the molecular formula C12H14F5N3O and a molecular weight of 311.25 g/mol. Its IUPAC name is 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
PubChem CID97160979
Molecular FormulaC12H14F5N3O
Molecular Weight311.25 g/mol
Exact Mass311.11
IUPAC Name5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
SMILESFC(F)Oc1ccc(N[C@H]2CCN(CC(F)(F)F)C2)nc1
InChIInChI=1S/C12H14F5N3O/c13-11(14)21-9-1-2-10(18-5-9)19-8-3-4-20(6-8)7-12(15,16)17/h1-2,5,8,11H,3-4,6-7H2,(H,18,19)/t8-/m0/s1
InChIKeyVLNFLOBDLPTPFU-QMMMGPOBSA-N
XLogP2.73
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine (CID 97160979) is 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine is FC(F)Oc1ccc(N[C@H]2CCN(CC(F)(F)F)C2)nc1.
What is the InChIKey of 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is VLNFLOBDLPTPFU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F5N3O/c13-11(14)21-9-1-2-10(18-5-9)19-8-3-4-20(6-8)7-12(15,16)17/h1-2,5,8,11H,3-4,6-7H2,(H,18,19)/t8-/m0/s1.
What are the key properties of 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?
5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 311.25 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 97160979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).