(1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane

C12H11ClF3N3O — CID 144739908

IUPAC(1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESC=C1[C@H]2CO[C@@H]1CN2c1cc(Cl)nc(CC(F)(F)F)n1
InChIInChI=1S/C12H11ClF3N3O/c1-6-7-5-20-8(6)4-19(7)11-2-9(13)17-10(18-11)3-12(14,15)16/h2,7-8H,1,3-5H2/t7-,8-/m1/s1
InChIKeyUWYRSHBYOICMBX-HTQZYQBOSA-N
MW305.69 g/mol
LogP2.38
Rot. Bonds2

About (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 144739908) has the molecular formula C12H11ClF3N3O and a molecular weight of 305.69 g/mol. Its IUPAC name is (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID144739908
Molecular FormulaC12H11ClF3N3O
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC Name(1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESC=C1[C@H]2CO[C@@H]1CN2c1cc(Cl)nc(CC(F)(F)F)n1
InChIInChI=1S/C12H11ClF3N3O/c1-6-7-5-20-8(6)4-19(7)11-2-9(13)17-10(18-11)3-12(14,15)16/h2,7-8H,1,3-5H2/t7-,8-/m1/s1
InChIKeyUWYRSHBYOICMBX-HTQZYQBOSA-N
XLogP2.38
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4S)-5-(6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117688550
(1S,4S)-5-(6-chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117688553
(1S,4S)-5-(6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)-pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118876406
(1S,4S)-5-(6-chloro-2-((2,2-difluorocyclopropyl)methyl)-pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118876417
5-[6-Chloro-2-[(2,2-difluorocyclopropyl)methyl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 123600342
5-[6-Chloro-2-(3,3-difluorocyclobutyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 123871750
5-[6-Chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 163208153
(1S,4S)-5-[6-chloro-2-(2,2-difluoro-3-methylcyclopropyl)pyrimidin-4-yl]-2-oxonia-5-azabicyclo[2.2.1]heptane
CID 164106017
6-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767318
6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767324
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 106767539
3-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106768031

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane (CID 144739908) is (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane is C=C1[C@H]2CO[C@@H]1CN2c1cc(Cl)nc(CC(F)(F)F)n1.
What is the InChIKey of (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UWYRSHBYOICMBX-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H11ClF3N3O/c1-6-7-5-20-8(6)4-19(7)11-2-9(13)17-10(18-11)3-12(14,15)16/h2,7-8H,1,3-5H2/t7-,8-/m1/s1.
What are the key properties of (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 305.69 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-7-methylidene-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 144739908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).