N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine

C17H16F3N3O — CID 129115600

IUPACN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine
SMILESFC(F)(F)c1ccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)15-6-5-12(8-22-15)23-11-3-1-10(2-4-11)16-14-7-13(24-16)9-21-14/h1-6,8,13-14,16,21,23H,7,9H2/t13-,14-,16+/m0/s1
InChIKeyOBGNDEDSWYBXMS-OFQRWUPVSA-N
MW335.33 g/mol
LogP3.65
Rot. Bonds3

About N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine

N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine (PubChem CID 129115600) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine
PubChem CID129115600
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine
SMILESFC(F)(F)c1ccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)15-6-5-12(8-22-15)23-11-3-1-10(2-4-11)16-14-7-13(24-16)9-21-14/h1-6,8,13-14,16,21,23H,7,9H2/t13-,14-,16+/m0/s1
InChIKeyOBGNDEDSWYBXMS-OFQRWUPVSA-N
XLogP3.65
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine (CID 129115600) is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine is FC(F)(F)c1ccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1.
What is the InChIKey of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine?
The InChIKey is OBGNDEDSWYBXMS-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H16F3N3O/c18-17(19,20)15-6-5-12(8-22-15)23-11-3-1-10(2-4-11)16-14-7-13(24-16)9-21-14/h1-6,8,13-14,16,21,23H,7,9H2/t13-,14-,16+/m0/s1.
What are the key properties of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine?
N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine has a molecular weight of 335.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 129115600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).